MMsINC Database Search


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MMsINC code: MMs00955187

Type: Neutral
Formula: C₂₅H₂₇N₃O₂

SMILES:

O=C1N(C=C(c2c1n(c1c2cccc1)C)C(=O)NCc1ccc(cc1)C)CC(C)C

InChI:

InChI=1/C25H27N3O2/c1-16(2)14-28-15-20(24(29)26-13-18-11-9-17(3)10-12-18)22-19-7-5-6-8-21(19)27(4)23(22)25(28)30/h5-12,15-16H,13-14H2,1-4H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2169 kcal/mol

Physical Properties
Molecular Weight: 401.51 g/mol	logS: -5.31155	SlogP: 4.88142	Reactive groups: 0

Topological Properties
Globularity: 0.0550728	Sterimol/B1: 3.39287	Sterimol/B2: 4.21647	Sterimol/B3: 6.43268
Sterimol/B4: 7.68952	Sterimol/L: 17.9364

Surface and Volume Properties
Accessible surface: 701.968	Positive charged surface: 452.071	Negative charged surface: 244.222	Volume: 404.875
Hydrophobic surface: 605.37	Hydrophilic surface: 96.598

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.