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MMsINC code: MMs03883375

Type: Ionized
Formula: C₁₈H₂₃N₂+

SMILES:

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

InChI:

InChI=1/C18H22N2/c1-3-11-19-13-14-9-10-18-16(12-14)15-7-5-6-8-17(15)20(18)4-2/h5-10,12,19H,3-4,11,13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9259 kcal/mol

Physical Properties
Molecular Weight: 267.396 g/mol	logS: -3.98777	SlogP: 3.8206	Reactive groups: 0

Topological Properties
Globularity: 0.0424583	Sterimol/B1: 2.46853	Sterimol/B2: 4.04223	Sterimol/B3: 5.13765
Sterimol/B4: 5.49678	Sterimol/L: 16.1413

Surface and Volume Properties
Accessible surface: 557.41	Positive charged surface: 379.378	Negative charged surface: 167.7	Volume: 296.875
Hydrophobic surface: 482.128	Hydrophilic surface: 75.282

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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Parent related molecule:

MMs03883374
PUBCHEM-ZINC06869112