MMsINC Database Search


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MMsINC code: MMs02415347

Type: Tautomer
Formula: C₁₁H₂₁N

SMILES:

N(CCCCC)C1CCCC=C1

InChI:

InChI=1/C11H21N/c1-2-3-7-10-12-11-8-5-4-6-9-11/h5,8,11-12H,2-4,6-7,9-10H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.78055 kcal/mol

Physical Properties
Molecular Weight: 167.296 g/mol	logS: -2.17047	SlogP: 2.8749	Reactive groups: 0

Topological Properties
Globularity: 0.0462767	Sterimol/B1: 2.73057	Sterimol/B2: 3.22743	Sterimol/B3: 3.78076
Sterimol/B4: 3.96395	Sterimol/L: 14.9358

Surface and Volume Properties
Accessible surface: 429.397	Positive charged surface: 338.193	Negative charged surface: 91.2042	Volume: 202.625
Hydrophobic surface: 362.267	Hydrophilic surface: 67.13

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs02415346
NCID-ZINC04901000