MMsINC Database Search


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MMsINC code: MMs00511497

Type: Neutral
Formula: C₂₅H₂₅NO₂

SMILES:

OC1(N(Cc2ccc(cc2)C(C)(C)C)C(=O)c2c1cccc2)c1ccccc1

InChI:

InChI=1/C25H25NO2/c1-24(2,3)19-15-13-18(14-16-19)17-26-23(27)21-11-7-8-12-22(21)25(26,28)20-9-5-4-6-10-20/h4-16,28H,17H2,1-3H3/t25-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7312 kcal/mol

Physical Properties
Molecular Weight: 371.48 g/mol	logS: -6.95622	SlogP: 5.4114	Reactive groups: 0

Topological Properties
Globularity: 0.138069	Sterimol/B1: 3.57848	Sterimol/B2: 4.18229	Sterimol/B3: 4.54864
Sterimol/B4: 7.67321	Sterimol/L: 15.1294

Surface and Volume Properties
Accessible surface: 636.955	Positive charged surface: 375.109	Negative charged surface: 261.847	Volume: 381.125
Hydrophobic surface: 530.269	Hydrophilic surface: 106.686

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.