MMsINC Database Search


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MMsINC code: MMs00407087

Type: Neutral
Formula: C₁₈H₂₁N₂+

SMILES:

[NH2+](Cc1cc2c3c(n(c2cc1)CC)cccc3)CC=C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.6103 kcal/mol

Physical Properties
Molecular Weight: 265.38 g/mol	logS: -3.95502	SlogP: 3.5966	Reactive groups: 0

Topological Properties
Globularity: 0.0750958	Sterimol/B1: 2.33392	Sterimol/B2: 2.70184	Sterimol/B3: 4.82392
Sterimol/B4: 8.29368	Sterimol/L: 15.2473

Surface and Volume Properties
Accessible surface: 546.023	Positive charged surface: 349.561	Negative charged surface: 185.478	Volume: 290.875
Hydrophobic surface: 440.901	Hydrophilic surface: 105.122

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

MMs00407088
ASINEX-ZINC04942795