MMsINC Database Search


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MMsINC code: MMs00471462

Type: Neutral
Formula: C₂₄H₃₁NO

SMILES:

O1CCC(CC1(C)C)C(CC\N=C\c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C24H31NO/c1-19-9-11-21(12-10-19)23(22-14-16-26-24(2,3)17-22)13-15-25-18-20-7-5-4-6-8-20/h4-12,18,22-23H,13-17H2,1-3H3/b25-18+/t22-,23+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4696 kcal/mol

Physical Properties
Molecular Weight: 349.518 g/mol	logS: -5.29115	SlogP: 5.79302	Reactive groups: 0

Topological Properties
Globularity: 0.0938211	Sterimol/B1: 2.08081	Sterimol/B2: 3.09316	Sterimol/B3: 4.56511
Sterimol/B4: 11.8138	Sterimol/L: 16.7701

Surface and Volume Properties
Accessible surface: 671.336	Positive charged surface: 461.226	Negative charged surface: 210.11	Volume: 383.25
Hydrophobic surface: 609.554	Hydrophilic surface: 61.782

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.