MMsINC Database Search


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MMsINC code: MMs00788317

Type: Neutral
Formula: C₂₄H₂₃N₃O

SMILES:

O=C(Nc1ccc(cc1)-c1nc2n(c1)C=CC=C2)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C24H23N3O/c1-24(2,3)19-11-7-18(8-12-19)23(28)25-20-13-9-17(10-14-20)21-16-27-15-5-4-6-22(27)26-21/h4-16H,1-3H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.422 kcal/mol

Physical Properties
Molecular Weight: 369.468 g/mol	logS: -7.00047	SlogP: 5.5974	Reactive groups: 0

Topological Properties
Globularity: 0.0145474	Sterimol/B1: 2.47414	Sterimol/B2: 2.80842	Sterimol/B3: 4.40578
Sterimol/B4: 5.2421	Sterimol/L: 22.2792

Surface and Volume Properties
Accessible surface: 665.707	Positive charged surface: 380.072	Negative charged surface: 285.635	Volume: 375.5
Hydrophobic surface: 549.135	Hydrophilic surface: 116.572

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.