MMsINC Database Search


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MMsINC code: MMs02908797

Type: Neutral
Formula: C₁₃H₁₈N₂

SMILES:

n1c2cc(C)c(cc2n(c1)CCCC)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3744 kcal/mol

Physical Properties
Molecular Weight: 202.301 g/mol	logS: -3.69063	SlogP: 3.71964	Reactive groups: 0

Topological Properties
Globularity: 0.0638852	Sterimol/B1: 2.22555	Sterimol/B2: 3.17608	Sterimol/B3: 4.11061
Sterimol/B4: 6.14973	Sterimol/L: 13.7445

Surface and Volume Properties
Accessible surface: 449.7	Positive charged surface: 312.476	Negative charged surface: 137.224	Volume: 224.625
Hydrophobic surface: 398.171	Hydrophilic surface: 51.529

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.