MMsINC Database Search


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MMsINC code: MMs01178577

Type: Neutral
Formula: C₂₄H₂₃N₃O

SMILES:

O=C(N(Cc1nc2c(cc1)cccc2)CC(C)C)c1nc2c(cc1)cccc2

InChI:

InChI=1/C24H23N3O/c1-17(2)15-27(16-20-13-11-18-7-3-5-9-21(18)25-20)24(28)23-14-12-19-8-4-6-10-22(19)26-23/h3-14,17H,15-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.156 kcal/mol

Physical Properties
Molecular Weight: 369.468 g/mol	logS: -5.40659	SlogP: 5.3478	Reactive groups: 0

Topological Properties
Globularity: 0.195298	Sterimol/B1: 2.88695	Sterimol/B2: 3.88579	Sterimol/B3: 6.25211
Sterimol/B4: 6.75334	Sterimol/L: 16.3953

Surface and Volume Properties
Accessible surface: 622.835	Positive charged surface: 359.178	Negative charged surface: 253.311	Volume: 370.5
Hydrophobic surface: 540.445	Hydrophilic surface: 82.39

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

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Ions/Tautomers related molecules: no related molecules available.