MMsINC Database Search


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MMsINC code: MMs02750961

Type: Neutral
Formula: C₂₂H₁₉NO

SMILES:

O=C(Nc1cc2Cc3c(-c2cc1)cccc3)c1cc(C)c(cc1)C

InChI:

InChI=1/C22H19NO/c1-14-7-8-17(11-15(14)2)22(24)23-19-9-10-21-18(13-19)12-16-5-3-4-6-20(16)21/h3-11,13H,12H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.852 kcal/mol

Physical Properties
Molecular Weight: 313.4 g/mol	logS: -7.19997	SlogP: 5.12691	Reactive groups: 0

Topological Properties
Globularity: 0.013938	Sterimol/B1: 2.65751	Sterimol/B2: 3.53294	Sterimol/B3: 4.02747
Sterimol/B4: 4.859	Sterimol/L: 18.9686

Surface and Volume Properties
Accessible surface: 586.027	Positive charged surface: 334.403	Negative charged surface: 241.893	Volume: 323
Hydrophobic surface: 548.844	Hydrophilic surface: 37.183

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.