MMsINC Database Search


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MMsINC code: MMs00797072

Type: Ionized
Formula: C₁₇H₃₀N₂O₂+2

SMILES:

O1CC[NH+](CC1)CCC[NH2+]Cc1ccccc1OCCC

InChI:

InChI=1/C17H28N2O2/c1-2-12-21-17-7-4-3-6-16(17)15-18-8-5-9-19-10-13-20-14-11-19/h3-4,6-7,18H,2,5,8-15H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5312 kcal/mol

Physical Properties
Molecular Weight: 294.439 g/mol	logS: -2.0471	SlogP: 0.1104	Reactive groups: 0

Topological Properties
Globularity: 0.0748374	Sterimol/B1: 2.15064	Sterimol/B2: 3.2926	Sterimol/B3: 4.46739
Sterimol/B4: 9.62049	Sterimol/L: 16.9057

Surface and Volume Properties
Accessible surface: 605.138	Positive charged surface: 495.635	Negative charged surface: 109.503	Volume: 323.625
Hydrophobic surface: 522.258	Hydrophilic surface: 82.88

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

MMs00797071
CHEMBRIDGE-ZINC04839100