MMsINC Database Search


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MMsINC code: MMs02677961

Type: Neutral
Formula: C₁₈H₁₅NO

SMILES:

Oc1c(cc(N)cc1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C18H15NO/c19-15-11-16(13-7-3-1-4-8-13)18(20)17(12-15)14-9-5-2-6-10-14/h1-12,20H,19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4636 kcal/mol

Physical Properties
Molecular Weight: 261.324 g/mol	logS: -5.59657	SlogP: 4.3084	Reactive groups: 0

Topological Properties
Globularity: 0.0750103	Sterimol/B1: 2.62624	Sterimol/B2: 3.07402	Sterimol/B3: 3.43535
Sterimol/B4: 7.54565	Sterimol/L: 14.6284

Surface and Volume Properties
Accessible surface: 508.958	Positive charged surface: 289.201	Negative charged surface: 210.807	Volume: 268.375
Hydrophobic surface: 421.764	Hydrophilic surface: 87.194

Pharmacophoric Properties
Hydrogen bond donors: 2	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.