MMsINC Database Search


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MMsINC code: MMs00269297

Type: Neutral
Formula: C₁₁H₂₁N₃+2

SMILES:

[NH+](CCC[NH2+]Cc1ncccc1)(C)C

InChI:

InChI=1/C11H19N3/c1-14(2)9-5-7-12-10-11-6-3-4-8-13-11/h3-4,6,8,12H,5,7,9-10H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1836 kcal/mol

Physical Properties
Molecular Weight: 195.31 g/mol	logS: -0.07104	SlogP: -1.054	Reactive groups: 0

Topological Properties
Globularity: 0.028924	Sterimol/B1: 2.5742	Sterimol/B2: 2.65126	Sterimol/B3: 3.17609
Sterimol/B4: 5.31906	Sterimol/L: 15.7574

Surface and Volume Properties
Accessible surface: 473.177	Positive charged surface: 409.063	Negative charged surface: 64.1137	Volume: 225.5
Hydrophobic surface: 381.478	Hydrophilic surface: 91.699

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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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Ions/Tautomers related molecules

MMs00269298
ASINEX-ZINC02333622