MMsINC Database Search


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MMsINC code: MMs00407101

Type: Neutral
Formula: C₁₈H₂₁N₂+

SMILES:

[NH2+](Cc1cc2c3c(n(c2cc1)CC)cccc3)C1CC1

InChI:

InChI=1/C18H20N2/c1-2-20-17-6-4-3-5-15(17)16-11-13(7-10-18(16)20)12-19-14-8-9-14/h3-7,10-11,14,19H,2,8-9,12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2278 kcal/mol

Physical Properties
Molecular Weight: 265.38 g/mol	logS: -4.01117	SlogP: 3.573	Reactive groups: 0

Topological Properties
Globularity: 0.0574703	Sterimol/B1: 2.31201	Sterimol/B2: 2.56553	Sterimol/B3: 4.35817
Sterimol/B4: 8.30937	Sterimol/L: 15.0113

Surface and Volume Properties
Accessible surface: 535.378	Positive charged surface: 350.093	Negative charged surface: 173.273	Volume: 289.25
Hydrophobic surface: 446.596	Hydrophilic surface: 88.782

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

MMs00407102
ASINEX-ZINC04942802