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MMsINC code: MMs03212629

Type: Ionized
Formula: C₁₈H₂₂IN₂+

SMILES:

Ic1cc2CCc3c(N(c2cc1)CCC[NH2+]C)cccc3

InChI:

InChI=1/C18H21IN2/c1-20-11-4-12-21-17-6-3-2-5-14(17)7-8-15-13-16(19)9-10-18(15)21/h2-3,5-6,9-10,13,20H,4,7-8,11-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4463 kcal/mol

Physical Properties
Molecular Weight: 393.292 g/mol	logS: -4.29089	SlogP: 3.11114	Reactive groups: 0

Topological Properties
Globularity: 0.21897	Sterimol/B1: 3.46184	Sterimol/B2: 4.75225	Sterimol/B3: 5.45449
Sterimol/B4: 8.86787	Sterimol/L: 12.6677

Surface and Volume Properties
Accessible surface: 589.605	Positive charged surface: 365.415	Negative charged surface: 224.189	Volume: 325.25
Hydrophobic surface: 523.359	Hydrophilic surface: 66.246

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:

MMs03212628
PUBCHEM-ZINC05140935