MMsINC Database Search


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MMsINC code: MMs00979743

Type: Neutral
Formula: C₂₄H₂₃N₃O

SMILES:

O=C1N(c2ccc(cc2)CC)C(=Nc2c1cccc2)N(Cc1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.622 kcal/mol

Physical Properties
Molecular Weight: 369.468 g/mol	logS: -6.40159	SlogP: 5.29527	Reactive groups: 0

Topological Properties
Globularity: 0.0705077	Sterimol/B1: 3.22024	Sterimol/B2: 3.90001	Sterimol/B3: 5.76761
Sterimol/B4: 7.93859	Sterimol/L: 15.5512

Surface and Volume Properties
Accessible surface: 623.438	Positive charged surface: 384.246	Negative charged surface: 239.192	Volume: 374.5
Hydrophobic surface: 560.23	Hydrophilic surface: 63.208

Pharmacophoric Properties
Hydrogen bond donors: 0	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.