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IBS-ZINC02216168
MMsINC code: MMs01805634
Type:
Neutral
Formula:
C
2
4
H
2
4
N
4
O
3
SMILES:
O1CCCC1CNC(=O)c1n(c2N=C3N(C=CC=C3C)C(=O)c2c1)Cc1ccccc1
InChI:
InChI=1/C24H24N4O3/c1-16-7-5-11-27-21(16)26-22-19(24(27)30)13-20(23(29)25-14-18-10-6-12-31-18)28(22)15-17-8-3-2-4-9-17/h2-5,7-9,11,13,18H,6,10,12,14-15H2,1H3,(H,25,29)/t18-/m1/s1
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Potential Energy
Epot(MMFF94)=139.512 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 416.481 g/mol
logS: -4.4401
SlogP: 3.671
Reactive groups: 0
Topological Properties
Globularity: 0.0931558
Sterimol/B1: 2.91592
Sterimol/B2: 3.78154
Sterimol/B3: 6.07309
Sterimol/B4: 6.778
Sterimol/L: 18.5021
Surface and Volume Properties
Accessible surface: 659.937
Positive charged surface: 395.383
Negative charged surface: 264.554
Volume: 394.125
Hydrophobic surface: 553.123
Hydrophilic surface: 106.814
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.