MMsINC Database Search


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MMsINC code: MMs02637095

Type: Ionized
Formula: C₁₈H₂₇N₂+

SMILES:

[NH2+](CCc1c2c([nH]c1)cccc2)C1CCCCCCC1

InChI:

InChI=1/C18H26N2/c1-2-4-8-16(9-5-3-1)19-13-12-15-14-20-18-11-7-6-10-17(15)18/h6-7,10-11,14,16,19-20H,1-5,8-9,12-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5226 kcal/mol

Physical Properties
Molecular Weight: 271.428 g/mol	logS: -3.95394	SlogP: 3.38667	Reactive groups: 0

Topological Properties
Globularity: 0.0935961	Sterimol/B1: 2.53761	Sterimol/B2: 2.85203	Sterimol/B3: 4.73383
Sterimol/B4: 6.43548	Sterimol/L: 15.5135

Surface and Volume Properties
Accessible surface: 552.133	Positive charged surface: 405.355	Negative charged surface: 141.848	Volume: 302.5
Hydrophobic surface: 483.596	Hydrophilic surface: 68.537

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:

MMs02637094
PUBCHEM-ZINC00182061