MMsINC Database Search


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MMsINC code: MMs00849034

Type: Ionized
Formula: C₁₈H₂₂N₃O+

SMILES:

O=C(N1CC[NH+](CC1)Cc1ccc(cc1)C)c1cccnc1

InChI:

InChI=1/C18H21N3O/c1-15-4-6-16(7-5-15)14-20-9-11-21(12-10-20)18(22)17-3-2-8-19-13-17/h2-8,13H,9-12,14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1615 kcal/mol

Physical Properties
Molecular Weight: 296.394 g/mol	logS: -2.43104	SlogP: 1.19732	Reactive groups: 0

Topological Properties
Globularity: 0.0818465	Sterimol/B1: 2.96707	Sterimol/B2: 3.23618	Sterimol/B3: 4.32161
Sterimol/B4: 7.01477	Sterimol/L: 16.4879

Surface and Volume Properties
Accessible surface: 568.299	Positive charged surface: 406.874	Negative charged surface: 161.425	Volume: 310.125
Hydrophobic surface: 496.679	Hydrophilic surface: 71.62

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00849033
CHEMDIV-ZINC00273126