MMsINC Database Search


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MMsINC code: MMs02848893

Type: Ionized
Formula: C₁₇H₂₂N₃+

SMILES:

[NH2+](CCCN1Cc2c(Nc3c1cccc3)cccc2)C

InChI:

InChI=1/C17H21N3/c1-18-11-6-12-20-13-14-7-2-3-8-15(14)19-16-9-4-5-10-17(16)20/h2-5,7-10,18-19H,6,11-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6476 kcal/mol

Physical Properties
Molecular Weight: 268.384 g/mol	logS: -2.99933	SlogP: 2.5999	Reactive groups: 0

Topological Properties
Globularity: 0.209014	Sterimol/B1: 2.73257	Sterimol/B2: 5.1137	Sterimol/B3: 6.00859
Sterimol/B4: 6.85988	Sterimol/L: 12.3079

Surface and Volume Properties
Accessible surface: 536.006	Positive charged surface: 398.93	Negative charged surface: 137.076	Volume: 290.125
Hydrophobic surface: 446.369	Hydrophilic surface: 89.637

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

MMs02848892
PUBCHEM-ZINC02010733