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MMsINC code: MMs02211322

Type: Tautomer
Formula: C₁₄H₂₁N₃+2

SMILES:

[NH+]1(CC[NH+](CC1)C)Cc1[nH]c2c(c1)cccc2

InChI:

InChI=1/C14H19N3/c1-16-6-8-17(9-7-16)11-13-10-12-4-2-3-5-14(12)15-13/h2-5,10,15H,6-9,11H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8722 kcal/mol

Physical Properties
Molecular Weight: 231.343 g/mol	logS: -1.6971	SlogP: -0.6525	Reactive groups: 0

Topological Properties
Globularity: 0.093783	Sterimol/B1: 2.52869	Sterimol/B2: 2.88626	Sterimol/B3: 4.8127
Sterimol/B4: 4.96301	Sterimol/L: 15.1078

Surface and Volume Properties
Accessible surface: 484.436	Positive charged surface: 380.394	Negative charged surface: 98.3659	Volume: 253.5
Hydrophobic surface: 391.069	Hydrophilic surface: 93.367

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs02211321
NANOSIN-ZINC04747808