MMsINC Database Search


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MMsINC code: MMs01526636

Type: Tautomer
Formula: C₁₃H₂₀N₂

SMILES:

N(Cc1ccc(N2CCCCC2)cc1)C

InChI:

InChI=1/C13H20N2/c1-14-11-12-5-7-13(8-6-12)15-9-3-2-4-10-15/h5-8,14H,2-4,9-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0104 kcal/mol

Physical Properties
Molecular Weight: 204.317 g/mol	logS: -1.80694	SlogP: 2.6627	Reactive groups: 0

Topological Properties
Globularity: 0.040028	Sterimol/B1: 2.71777	Sterimol/B2: 3.30017	Sterimol/B3: 3.56547
Sterimol/B4: 3.8634	Sterimol/L: 15.0824

Surface and Volume Properties
Accessible surface: 453.66	Positive charged surface: 361.774	Negative charged surface: 91.8859	Volume: 228.125
Hydrophobic surface: 411.873	Hydrophilic surface: 41.787

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs01526635
ENAMINE-ZINC03880952