MMsINC Database Search


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MMsINC code: MMs00738694

Type: Ionized
Formula: C₁₇H₃₀NO+

SMILES:

O(CCCCCC[NH2+]CCCC)c1ccc(cc1)C

InChI:

InChI=1/C17H29NO/c1-3-4-13-18-14-7-5-6-8-15-19-17-11-9-16(2)10-12-17/h9-12,18H,3-8,13-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4902 kcal/mol

Physical Properties
Molecular Weight: 264.433 g/mol	logS: -3.50301	SlogP: 3.29772	Reactive groups: 0

Topological Properties
Globularity: 0.0101743	Sterimol/B1: 2.37492	Sterimol/B2: 2.52512	Sterimol/B3: 3.00746
Sterimol/B4: 4.79583	Sterimol/L: 23.5134

Surface and Volume Properties
Accessible surface: 626.828	Positive charged surface: 485.49	Negative charged surface: 141.338	Volume: 310.375
Hydrophobic surface: 566.545	Hydrophilic surface: 60.283

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00738693
CHEMBRIDGE-ZINC02900092