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MMsINC code: MMs02552334

Type: Ionized
Formula: C₁₀H₂₃N₃O+2

SMILES:

O=C(NCC[NH+](C)C)C1CC[NH2+]CC1

InChI:

InChI=1/C10H21N3O/c1-13(2)8-7-12-10(14)9-3-5-11-6-4-9/h9,11H,3-8H2,1-2H3,(H,12,14)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.4267 kcal/mol

Physical Properties
Molecular Weight: 201.314 g/mol	logS: 0.31198	SlogP: -2.7795	Reactive groups: 0

Topological Properties
Globularity: 0.0445638	Sterimol/B1: 2.49814	Sterimol/B2: 2.84708	Sterimol/B3: 2.9646
Sterimol/B4: 4.80377	Sterimol/L: 14.3818

Surface and Volume Properties
Accessible surface: 455.548	Positive charged surface: 425.926	Negative charged surface: 29.622	Volume: 223.5
Hydrophobic surface: 302.588	Hydrophilic surface: 152.96

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02552333
OAKWOOD-ZINC04298663