MMsINC Database Search


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MMsINC code: MMs03212611

Type: Neutral
Formula: C₁₄H₁₃N

SMILES:

N1(C=2C(CC=CC=2)=Cc2c1cccc2)C

InChI:

InChI=1/C14H13N/c1-15-13-8-4-2-6-11(13)10-12-7-3-5-9-14(12)15/h2-6,8-10H,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1986 kcal/mol

Physical Properties
Molecular Weight: 195.265 g/mol	logS: -3.05805	SlogP: 3.3636	Reactive groups: 0

Topological Properties
Globularity: 0.0156824	Sterimol/B1: 1.969	Sterimol/B2: 2.36933	Sterimol/B3: 2.50997
Sterimol/B4: 6.9054	Sterimol/L: 12.3673

Surface and Volume Properties
Accessible surface: 392.356	Positive charged surface: 260.705	Negative charged surface: 131.651	Volume: 205.125
Hydrophobic surface: 375.637	Hydrophilic surface: 16.719

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.