MMsINC Database Search


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MMsINC code: MMs01163225

Type: Neutral
Formula: C₂₄H₂₉N₃O₂

SMILES:

O=C(N(Cc1ccccc1)CCc1c2c([nH]c1)cccc2)CN(C(=O)C)CCC

InChI:

InChI=1/C24H29N3O2/c1-3-14-26(19(2)28)18-24(29)27(17-20-9-5-4-6-10-20)15-13-21-16-25-23-12-8-7-11-22(21)23/h4-12,16,25H,3,13-15,17-18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6956 kcal/mol

Physical Properties
Molecular Weight: 391.515 g/mol	logS: -4.14721	SlogP: 4.26407	Reactive groups: 0

Topological Properties
Globularity: 0.127004	Sterimol/B1: 2.23914	Sterimol/B2: 4.09057	Sterimol/B3: 6.18966
Sterimol/B4: 8.9002	Sterimol/L: 17.5355

Surface and Volume Properties
Accessible surface: 692.945	Positive charged surface: 422.782	Negative charged surface: 265.742	Volume: 402.875
Hydrophobic surface: 566.035	Hydrophilic surface: 126.91

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.