MMsINC Database Search


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MMsINC code: MMs02625759

Type: Ionized
Formula: C₁₈H₂₃N₂+

SMILES:

[NH2+]1CCN(CC1)c1cc(ccc1Cc1ccccc1)C

InChI:

InChI=1/C18H22N2/c1-15-7-8-17(14-16-5-3-2-4-6-16)18(13-15)20-11-9-19-10-12-20/h2-8,13,19H,9-12,14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6629 kcal/mol

Physical Properties
Molecular Weight: 267.396 g/mol	logS: -3.48053	SlogP: 1.96919	Reactive groups: 0

Topological Properties
Globularity: 0.23702	Sterimol/B1: 3.1872	Sterimol/B2: 4.52674	Sterimol/B3: 4.78598
Sterimol/B4: 4.8629	Sterimol/L: 13.4549

Surface and Volume Properties
Accessible surface: 507.554	Positive charged surface: 381.336	Negative charged surface: 126.218	Volume: 296.125
Hydrophobic surface: 443.091	Hydrophilic surface: 64.463

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

search links for this molecule:

Parent related molecule:

MMs02625758
PUBCHEM-ZINC00004054