MMsINC Database Search


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MMsINC code: MMs01205115

Type: Neutral
Formula: C₂₄H₂₈N₂O

SMILES:

O=C(Nc1ccc(cc1)C(C)C)c1n(Cc2ccc(cc2)C)c(cc1C)C

InChI:

InChI=1/C24H28N2O/c1-16(2)21-10-12-22(13-11-21)25-24(27)23-18(4)14-19(5)26(23)15-20-8-6-17(3)7-9-20/h6-14,16H,15H2,1-5H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.121 kcal/mol

Physical Properties
Molecular Weight: 360.501 g/mol	logS: -6.06506	SlogP: 6.10376	Reactive groups: 0

Topological Properties
Globularity: 0.0859203	Sterimol/B1: 2.30769	Sterimol/B2: 2.75391	Sterimol/B3: 5.28502
Sterimol/B4: 11.1051	Sterimol/L: 16.3392

Surface and Volume Properties
Accessible surface: 657.793	Positive charged surface: 402.451	Negative charged surface: 255.343	Volume: 383.5
Hydrophobic surface: 578.639	Hydrophilic surface: 79.154

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.