MMsINC Database Search


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MMsINC code: MMs02218248

Type: Neutral
Formula: C₂₀H₁₉NO

SMILES:

OC(C(Nc1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H19NO/c22-20(17-12-6-2-7-13-17)19(16-10-4-1-5-11-16)21-18-14-8-3-9-15-18/h1-15,19-22H/t19-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107 kcal/mol

Physical Properties
Molecular Weight: 289.378 g/mol	logS: -4.5146	SlogP: 4.7644	Reactive groups: 0

Topological Properties
Globularity: 0.196632	Sterimol/B1: 2.51054	Sterimol/B2: 3.83193	Sterimol/B3: 4.80452
Sterimol/B4: 8.3499	Sterimol/L: 14.5462

Surface and Volume Properties
Accessible surface: 529.833	Positive charged surface: 302.917	Negative charged surface: 226.916	Volume: 301.125
Hydrophobic surface: 491.08	Hydrophilic surface: 38.753

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.