MMsINC Database Search


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MMsINC code: MMs03661567

Type: Ionized
Formula: C₁₄H₂₀N₃+

SMILES:

[NH2+](Cc1cn[nH]c1-c1ccccc1)C(C)(C)C

InChI:

InChI=1/C14H19N3/c1-14(2,3)15-9-12-10-16-17-13(12)11-7-5-4-6-8-11/h4-8,10,15H,9H2,1-3H3,(H,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4545 kcal/mol

Physical Properties
Molecular Weight: 230.335 g/mol	logS: -2.91384	SlogP: 2.205	Reactive groups: 0

Topological Properties
Globularity: 0.210258	Sterimol/B1: 2.56221	Sterimol/B2: 3.58278	Sterimol/B3: 4.90918
Sterimol/B4: 7.13776	Sterimol/L: 11.3925

Surface and Volume Properties
Accessible surface: 468.075	Positive charged surface: 325.429	Negative charged surface: 142.646	Volume: 253
Hydrophobic surface: 350.693	Hydrophilic surface: 117.382

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs03661566
PUBCHEM-ZINC06293979