MMsINC Database Search


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MMsINC code: MMs02218723

Type: Neutral
Formula: C₁₆H₁₅N

SMILES:

[nH]1c2c(cc1-c1ccccc1)c(ccc2C)C

InChI:

InChI=1/C16H15N/c1-11-8-9-12(2)16-14(11)10-15(17-16)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)=48.6798 kcal/mol

Physical Properties
Molecular Weight: 221.303 g/mol	logS: -4.70435	SlogP: 4.45174	Reactive groups: 0

Topological Properties
Globularity: 0.00962052	Sterimol/B1: 1.969	Sterimol/B2: 2.51218	Sterimol/B3: 2.51662
Sterimol/B4: 7.76711	Sterimol/L: 13.8006

Surface and Volume Properties
Accessible surface: 461.781	Positive charged surface: 248.175	Negative charged surface: 208.319	Volume: 237.75
Hydrophobic surface: 446.643	Hydrophilic surface: 15.138

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.