MMsINC Database Search


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MMsINC code: MMs03386466

Type: Neutral
Formula: C₂₄H₃₁N₃O

SMILES:

Oc1c(cc(cc1\N=C/c1nc2c(n1CC)cccc2)C(C)(C)C)C(C)(C)C

InChI:

InChI=1/C24H31N3O/c1-8-27-20-12-10-9-11-18(20)26-21(27)15-25-19-14-16(23(2,3)4)13-17(22(19)28)24(5,6)7/h9-15,28H,8H2,1-7H3/b25-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.45 kcal/mol

Physical Properties
Molecular Weight: 377.532 g/mol	logS: -7.14612	SlogP: 6.3738	Reactive groups: 0

Topological Properties
Globularity: 0.313994	Sterimol/B1: 3.18111	Sterimol/B2: 5.68115	Sterimol/B3: 6.24791
Sterimol/B4: 7.55451	Sterimol/L: 14.2492

Surface and Volume Properties
Accessible surface: 617.726	Positive charged surface: 407.886	Negative charged surface: 209.841	Volume: 397.25
Hydrophobic surface: 449.686	Hydrophilic surface: 168.04

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.