MMsINC Database Search


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MMsINC code: MMs02713942

Type: Neutral
Formula: C₁₃H₁₈N₂

SMILES:

n1c2cc(C)c(cc2n(c1)CC(C)C)C

InChI:

InChI=1/C13H18N2/c1-9(2)7-15-8-14-12-5-10(3)11(4)6-13(12)15/h5-6,8-9H,7H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9228 kcal/mol

Physical Properties
Molecular Weight: 202.301 g/mol	logS: -3.37718	SlogP: 3.57554	Reactive groups: 0

Topological Properties
Globularity: 0.0706876	Sterimol/B1: 3.12407	Sterimol/B2: 3.43393	Sterimol/B3: 4.15109
Sterimol/B4: 4.6438	Sterimol/L: 12.5463

Surface and Volume Properties
Accessible surface: 437.388	Positive charged surface: 293.82	Negative charged surface: 143.567	Volume: 222.125
Hydrophobic surface: 368.935	Hydrophilic surface: 68.453

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.