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ASINEX-ZINC02316627
MMsINC code: MMs00268761
Type:
Neutral
Formula:
C
2
5
H
2
5
N
3
O
3
SMILES:
O1CCCC1CNC(=O)\C(=C\c1c2c(n(c1)CCOc1ccccc1)cccc2)\C#N
InChI:
InChI=1/C25H25N3O3/c26-16-19(25(29)27-17-22-9-6-13-30-22)15-20-18-28(24-11-5-4-10-23(20)24)12-14-31-21-7-2-1-3-8-21/h1-5,7-8,10-11,15,18,22H,6,9,12-14,17H2,(H,27,29)/b19-15+/t22-/m0/s1
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Drug Similarity
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Potential Energy
Epot(MMFF94)=95.1795 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 415.493 g/mol
logS: -5.14744
SlogP: 4.18888
Reactive groups: 0
Topological Properties
Globularity: 0.0422441
Sterimol/B1: 2.29037
Sterimol/B2: 3.10454
Sterimol/B3: 5.29569
Sterimol/B4: 11.2279
Sterimol/L: 20.1918
Surface and Volume Properties
Accessible surface: 748.262
Positive charged surface: 462.31
Negative charged surface: 280.097
Volume: 412.875
Hydrophobic surface: 629.177
Hydrophilic surface: 119.085
Pharmacophoric Properties
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Acid groups: 0
Basic groups: 0
Chiral centers: 1
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 0
Oprea's lead like rule: 1
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Ions/Tautomers related molecules
: no related molecules available.