MMsINC Database Search


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MMsINC code: MMs00276432

Type: Neutral
Formula: C₁₃H₁₈N₂

SMILES:

n1c2c(n(CCCCC)c1C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.4669 kcal/mol

Physical Properties
Molecular Weight: 202.301 g/mol	logS: -3.2503	SlogP: 3.80132	Reactive groups: 0

Topological Properties
Globularity: 0.0622815	Sterimol/B1: 2.75284	Sterimol/B2: 3.35799	Sterimol/B3: 3.95314
Sterimol/B4: 6.1531	Sterimol/L: 13.9691

Surface and Volume Properties
Accessible surface: 454.14	Positive charged surface: 305.467	Negative charged surface: 148.672	Volume: 226.25
Hydrophobic surface: 406.215	Hydrophilic surface: 47.925

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.