MMsINC Database Search


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MMsINC code: MMs00144748

Type: Neutral
Formula: C₂₅H₂₅NO₂

SMILES:

O=C(CC(CC(=O)c1ccccc1)c1ccc(N(C)C)cc1)c1ccccc1

InChI:

InChI=1/C25H25NO2/c1-26(2)23-15-13-19(14-16-23)22(17-24(27)20-9-5-3-6-10-20)18-25(28)21-11-7-4-8-12-21/h3-16,22H,17-18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.596 kcal/mol

Physical Properties
Molecular Weight: 371.48 g/mol	logS: -5.18422	SlogP: 5.3822	Reactive groups: 0

Topological Properties
Globularity: 0.120649	Sterimol/B1: 2.49364	Sterimol/B2: 3.2983	Sterimol/B3: 4.59263
Sterimol/B4: 10.7009	Sterimol/L: 17.585

Surface and Volume Properties
Accessible surface: 673.043	Positive charged surface: 440.406	Negative charged surface: 232.636	Volume: 384.625
Hydrophobic surface: 637.148	Hydrophilic surface: 35.895

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.