MMsINC Database Search


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MMsINC code: MMs02849067

Type: Ionized
Formula: C₁₄H₂₃N₃+2

SMILES:

[NH2+](CCCCC)CC[n+]1c2c([nH]c1)cccc2

InChI:

InChI=1/C14H21N3/c1-2-3-6-9-15-10-11-17-12-16-13-7-4-5-8-14(13)17/h4-5,7-8,12,15H,2-3,6,9-11H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0341 kcal/mol

Physical Properties
Molecular Weight: 233.359 g/mol	logS: -2.97617	SlogP: 1.4754	Reactive groups: 0

Topological Properties
Globularity: 0.0369236	Sterimol/B1: 2.35747	Sterimol/B2: 3.91584	Sterimol/B3: 4.21086
Sterimol/B4: 5.17087	Sterimol/L: 17.7977

Surface and Volume Properties
Accessible surface: 529.472	Positive charged surface: 423.231	Negative charged surface: 106.241	Volume: 261.75
Hydrophobic surface: 402.17	Hydrophilic surface: 127.302

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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:

MMs02849066
PUBCHEM-ZINC02010916