MMsINC Database Search


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MMsINC code: MMs02181068

Type: Neutral
Formula: C₂₁H₁₅NO

SMILES:

O=C1Nc2c(cccc2)C1=C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H15NO/c23-21-20(17-13-7-8-14-18(17)22-21)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14H,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.723 kcal/mol

Physical Properties
Molecular Weight: 297.357 g/mol	logS: -5.77017	SlogP: 4.41509	Reactive groups: 0

Topological Properties
Globularity: 0.124677	Sterimol/B1: 3.38128	Sterimol/B2: 3.73313	Sterimol/B3: 4.49149
Sterimol/B4: 7.44099	Sterimol/L: 14.3789

Surface and Volume Properties
Accessible surface: 527.249	Positive charged surface: 297.209	Negative charged surface: 230.04	Volume: 296.875
Hydrophobic surface: 465.445	Hydrophilic surface: 61.804

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.