MMsINC Database Search


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MMsINC code: MMs00999792

Type: Neutral
Formula: C₂₅H₂₃N₃O₂

SMILES:

O=C1N(CC(=O)Nc2ccc(cc2C)C)C(=Nc2c1cccc2)c1cc(ccc1)C

InChI:

InChI=1/C25H23N3O2/c1-16-7-6-8-19(14-16)24-27-22-10-5-4-9-20(22)25(30)28(24)15-23(29)26-21-12-11-17(2)13-18(21)3/h4-14H,15H2,1-3H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.71 kcal/mol

Physical Properties
Molecular Weight: 397.478 g/mol	logS: -6.9581	SlogP: 4.78466	Reactive groups: 0

Topological Properties
Globularity: 0.180168	Sterimol/B1: 2.46166	Sterimol/B2: 3.38976	Sterimol/B3: 5.85456
Sterimol/B4: 11.3476	Sterimol/L: 16.8963

Surface and Volume Properties
Accessible surface: 685.856	Positive charged surface: 406.256	Negative charged surface: 279.6	Volume: 390.125
Hydrophobic surface: 620.667	Hydrophilic surface: 65.189

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.