MMsINC Database Search


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MMsINC code: MMs01182382

Type: Ionized
Formula: C₁₅H₂₂N₃+

SMILES:

[NH2+](Cc1nccn1Cc1ccccc1)CC(C)C

InChI:

InChI=1/C15H21N3/c1-13(2)10-16-11-15-17-8-9-18(15)12-14-6-4-3-5-7-14/h3-9,13,16H,10-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.9204 kcal/mol

Physical Properties
Molecular Weight: 244.362 g/mol	logS: -1.92969	SlogP: 2.1836	Reactive groups: 0

Topological Properties
Globularity: 0.12098	Sterimol/B1: 3.05643	Sterimol/B2: 4.75551	Sterimol/B3: 5.54841
Sterimol/B4: 5.73855	Sterimol/L: 13.0738

Surface and Volume Properties
Accessible surface: 519.879	Positive charged surface: 383.709	Negative charged surface: 136.17	Volume: 271.125
Hydrophobic surface: 428.04	Hydrophilic surface: 91.839

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

search links for this molecule:

Parent related molecule:

MMs01182380
COMGENEX-ZINC06687850