MMsINC Database Search


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MMsINC code: MMs01178007

Type: Neutral
Formula: C₁₇H₁₉N₂+

SMILES:

[NH2+](Cc1ccccc1)Cc1n(c2c(c1)cccc2)C

InChI:

InChI=1/C17H18N2/c1-19-16(11-15-9-5-6-10-17(15)19)13-18-12-14-7-3-2-4-8-14/h2-11,18H,12-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.3342 kcal/mol

Physical Properties
Molecular Weight: 251.353 g/mol	logS: -3.20572	SlogP: 3.3339	Reactive groups: 0

Topological Properties
Globularity: 0.101895	Sterimol/B1: 1.99747	Sterimol/B2: 3.90802	Sterimol/B3: 3.92112
Sterimol/B4: 6.88056	Sterimol/L: 15.5723

Surface and Volume Properties
Accessible surface: 523.279	Positive charged surface: 335.997	Negative charged surface: 181.499	Volume: 274.625
Hydrophobic surface: 493.307	Hydrophilic surface: 29.972

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

MMs01178008
COMGENEX-ZINC06675652