MMsINC Database Search


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MMsINC code: MMs00750561

Type: Ionized
Formula: C₁₇H₃₀NO+

SMILES:

O(CCC[NH2+]CCCC)c1ccc(cc1)C(CC)C

InChI:

InChI=1/C17H29NO/c1-4-6-12-18-13-7-14-19-17-10-8-16(9-11-17)15(3)5-2/h8-11,15,18H,4-7,12-14H2,1-3H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8745 kcal/mol

Physical Properties
Molecular Weight: 264.433 g/mol	logS: -4.44336	SlogP: 3.3325	Reactive groups: 0

Topological Properties
Globularity: 0.0238415	Sterimol/B1: 3.16829	Sterimol/B2: 3.35271	Sterimol/B3: 4.0386
Sterimol/B4: 4.38144	Sterimol/L: 21.6668

Surface and Volume Properties
Accessible surface: 616.256	Positive charged surface: 479.713	Negative charged surface: 136.543	Volume: 311
Hydrophobic surface: 520.283	Hydrophilic surface: 95.973

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

MMs00750560
CHEMBRIDGE-ZINC03002188