MMsINC Database Search


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MMsINC code: MMs02759778

Type: Neutral
Formula: C₁₆H₁₅N

SMILES:

[nH]1c2c(cc(cc2)C)c(-c2ccccc2)c1C

InChI:

InChI=1/C16H15N/c1-11-8-9-15-14(10-11)16(12(2)17-15)13-6-4-3-5-7-13/h3-10,17H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8294 kcal/mol

Physical Properties
Molecular Weight: 221.303 g/mol	logS: -4.88847	SlogP: 4.45174	Reactive groups: 0

Topological Properties
Globularity: 0.0859008	Sterimol/B1: 2.26802	Sterimol/B2: 3.14525	Sterimol/B3: 3.62872
Sterimol/B4: 7.49476	Sterimol/L: 12.4129

Surface and Volume Properties
Accessible surface: 465.245	Positive charged surface: 268.902	Negative charged surface: 191.845	Volume: 237.875
Hydrophobic surface: 435.772	Hydrophilic surface: 29.473

Pharmacophoric Properties
Hydrogen bond donors: 1	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.