MMsINC Database Search


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MMsINC code: MMs02318426

Type: Neutral
Formula: C₁₂H₂₁N₃+2

SMILES:

[NH+](CCCNC(=[NH2+])c1ccccc1)(C)C

InChI:

InChI=1/C12H19N3/c1-15(2)10-6-9-14-12(13)11-7-4-3-5-8-11/h3-5,7-8H,6,9-10H2,1-2H3,(H2,13,14)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.466 kcal/mol

Physical Properties
Molecular Weight: 207.321 g/mol	logS: -1.78265	SlogP: -1.6835	Reactive groups: 0

Topological Properties
Globularity: 0.0498169	Sterimol/B1: 2.52557	Sterimol/B2: 3.09441	Sterimol/B3: 3.59408
Sterimol/B4: 5.17911	Sterimol/L: 15.5085

Surface and Volume Properties
Accessible surface: 486.504	Positive charged surface: 389.59	Negative charged surface: 96.9142	Volume: 235
Hydrophobic surface: 363.201	Hydrophilic surface: 123.303

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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Ions/Tautomers related molecules

MMs02318428
NCID-ZINC01685208