MMsINC Database Search


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MMsINC code: MMs03237197

Type: Neutral
Formula: C₁₁H₁₇N

SMILES:

NC(Cc1ccccc1)CCC

InChI:

InChI=1/C11H17N/c1-2-6-11(12)9-10-7-4-3-5-8-10/h3-5,7-8,11H,2,6,9,12H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.3209 kcal/mol

Physical Properties
Molecular Weight: 163.264 g/mol	logS: -2.15547	SlogP: 2.35647	Reactive groups: 0

Topological Properties
Globularity: 0.0746065	Sterimol/B1: 2.69978	Sterimol/B2: 3.43719	Sterimol/B3: 3.55076
Sterimol/B4: 3.66061	Sterimol/L: 13.5004

Surface and Volume Properties
Accessible surface: 400.951	Positive charged surface: 271.15	Negative charged surface: 129.801	Volume: 189.75
Hydrophobic surface: 339.216	Hydrophilic surface: 61.735

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

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Ions/Tautomers related molecules

MMs03237198
PUBCHEM-ZINC05311039