MMsINC Database Search


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MMsINC code: MMs02178038

Type: Neutral
Formula: C₁₄H₁₆N₂

SMILES:

n1c2c(ccc1C)cc1NC(CCc1c2)C

InChI:

InChI=1/C14H16N2/c1-9-3-5-11-8-14-12(7-13(11)15-9)6-4-10(2)16-14/h3,5,7-8,10,16H,4,6H2,1-2H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2259 kcal/mol

Physical Properties
Molecular Weight: 212.296 g/mol	logS: -2.79612	SlogP: 3.28979	Reactive groups: 0

Topological Properties
Globularity: 0.0244325	Sterimol/B1: 2.91639	Sterimol/B2: 2.95832	Sterimol/B3: 3.36897
Sterimol/B4: 5.10758	Sterimol/L: 14.4732

Surface and Volume Properties
Accessible surface: 442.992	Positive charged surface: 299.785	Negative charged surface: 137.615	Volume: 224.125
Hydrophobic surface: 386.301	Hydrophilic surface: 56.691

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.