MMsINC Database Search


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MMsINC code: MMs02674102

Type: Neutral
Formula: C₁₉H₁₇NO

SMILES:

OC(C(c1ccccc1)c1ncccc1)c1ccccc1

InChI:

InChI=1/C19H17NO/c21-19(16-11-5-2-6-12-16)18(15-9-3-1-4-10-15)17-13-7-8-14-20-17/h1-14,18-19,21H/t18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.763 kcal/mol

Physical Properties
Molecular Weight: 275.351 g/mol	logS: -3.52251	SlogP: 4.0426	Reactive groups: 0

Topological Properties
Globularity: 0.161662	Sterimol/B1: 2.53472	Sterimol/B2: 3.48992	Sterimol/B3: 4.26613
Sterimol/B4: 8.22272	Sterimol/L: 14.2184

Surface and Volume Properties
Accessible surface: 505.358	Positive charged surface: 302.94	Negative charged surface: 202.418	Volume: 280.875
Hydrophobic surface: 469.251	Hydrophilic surface: 36.107

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

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Ions/Tautomers related molecules: no related molecules available.