MMsINC Database Search


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MMsINC code: MMs00742097

Type: Ionized
Formula: C₁₇H₃₀NO+

SMILES:

O(C(CCC([NH2+]CCCC)C)C)c1ccccc1C

InChI:

InChI=1/C17H29NO/c1-5-6-13-18-15(3)11-12-16(4)19-17-10-8-7-9-14(17)2/h7-10,15-16,18H,5-6,11-13H2,1-4H3/p+1/t15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5204 kcal/mol

Physical Properties
Molecular Weight: 264.433 g/mol	logS: -3.44044	SlogP: 3.29452	Reactive groups: 0

Topological Properties
Globularity: 0.0581864	Sterimol/B1: 3.41649	Sterimol/B2: 4.09132	Sterimol/B3: 4.12525
Sterimol/B4: 5.47774	Sterimol/L: 18.434

Surface and Volume Properties
Accessible surface: 593.917	Positive charged surface: 430.775	Negative charged surface: 163.141	Volume: 312.625
Hydrophobic surface: 517.106	Hydrophilic surface: 76.811

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00742096
CHEMBRIDGE-ZINC02931761