MMsINC Database Search


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MMsINC code: MMs02732160

Type: Neutral
Formula: C₁₄H₁₄N₂

SMILES:

n1c2n(c3c(c2c(cc1C)C)cccc3)C

InChI:

InChI=1/C14H14N2/c1-9-8-10(2)15-14-13(9)11-6-4-5-7-12(11)16(14)3/h4-8H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6423 kcal/mol

Physical Properties
Molecular Weight: 210.28 g/mol	logS: -4.65426	SlogP: 3.70254	Reactive groups: 0

Topological Properties
Globularity: 0.021101	Sterimol/B1: 2.02442	Sterimol/B2: 2.51252	Sterimol/B3: 2.52729
Sterimol/B4: 7.94153	Sterimol/L: 12.8661

Surface and Volume Properties
Accessible surface: 433.165	Positive charged surface: 276.283	Negative charged surface: 144.959	Volume: 221.625
Hydrophobic surface: 427.39	Hydrophilic surface: 5.775

Pharmacophoric Properties
Hydrogen bond donors: 0	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.