MMsINC Database Search


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MMsINC code: MMs00804080

Type: Ionized
Formula: C₁₁H₂₄N₃O+

SMILES:

O=C(N(CC)CC)N1CC[NH+](CC1)CC

InChI:

InChI=1/C11H23N3O/c1-4-12-7-9-14(10-8-12)11(15)13(5-2)6-3/h4-10H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.0218 kcal/mol

Physical Properties
Molecular Weight: 214.333 g/mol	logS: -0.39632	SlogP: -0.3314	Reactive groups: 0

Topological Properties
Globularity: 0.0815267	Sterimol/B1: 3.03818	Sterimol/B2: 3.72154	Sterimol/B3: 3.80911
Sterimol/B4: 4.93286	Sterimol/L: 14.3055

Surface and Volume Properties
Accessible surface: 459.272	Positive charged surface: 378.779	Negative charged surface: 80.4927	Volume: 240.5
Hydrophobic surface: 347.034	Hydrophilic surface: 112.238

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

search links for this molecule:

Parent related molecule:

MMs00804079
CHEMBRIDGE-ZINC04857775