MMsINC Database Search


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MMsINC code: MMs01017401

Type: Neutral
Formula: C₁₃H₁₈N₂

SMILES:

n1c2cc(C)c(cc2n(CCC)c1C)C

InChI:

InChI=1/C13H18N2/c1-5-6-15-11(4)14-12-7-9(2)10(3)8-13(12)15/h7-8H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.6099 kcal/mol

Physical Properties
Molecular Weight: 202.301 g/mol	logS: -3.1677	SlogP: 3.63796	Reactive groups: 0

Topological Properties
Globularity: 0.0508579	Sterimol/B1: 2.28775	Sterimol/B2: 2.48025	Sterimol/B3: 3.09835
Sterimol/B4: 6.97167	Sterimol/L: 12.5317

Surface and Volume Properties
Accessible surface: 443.251	Positive charged surface: 294.327	Negative charged surface: 148.924	Volume: 223.25
Hydrophobic surface: 394.944	Hydrophilic surface: 48.307

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.