MMsINC Database Search


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MMsINC code: MMs00905753

Type: Neutral
Formula: C₂₄H₂₃N₃O

SMILES:

O=C(NCc1ccccc1)c1cc2nc(n(c2cc1)-c1cc(cc(c1)C)C)C

InChI:

InChI=1/C24H23N3O/c1-16-11-17(2)13-21(12-16)27-18(3)26-22-14-20(9-10-23(22)27)24(28)25-15-19-7-5-4-6-8-19/h4-14H,15H2,1-3H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8455 kcal/mol

Physical Properties
Molecular Weight: 369.468 g/mol	logS: -6.37661	SlogP: 5.14716	Reactive groups: 0

Topological Properties
Globularity: 0.0734422	Sterimol/B1: 2.25628	Sterimol/B2: 2.45199	Sterimol/B3: 6.61908
Sterimol/B4: 8.55782	Sterimol/L: 18.0792

Surface and Volume Properties
Accessible surface: 690.296	Positive charged surface: 406.364	Negative charged surface: 283.932	Volume: 377.625
Hydrophobic surface: 617.155	Hydrophilic surface: 73.141

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.