MMsINC Database Search


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MMsINC code: MMs00071970

Type: Ionized
Formula: C₂₀H₂₅N₂O+

SMILES:

O=C(NC1CC[NH+](CC1)Cc1ccccc1)c1ccccc1C

InChI:

InChI=1/C20H24N2O/c1-16-7-5-6-10-19(16)20(23)21-18-11-13-22(14-12-18)15-17-8-3-2-4-9-17/h2-10,18H,11-15H2,1H3,(H,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4924 kcal/mol

Physical Properties
Molecular Weight: 309.433 g/mol	logS: -4.19871	SlogP: 2.23872	Reactive groups: 0

Topological Properties
Globularity: 0.0686728	Sterimol/B1: 2.31875	Sterimol/B2: 3.10916	Sterimol/B3: 4.99878
Sterimol/B4: 7.10245	Sterimol/L: 17.6589

Surface and Volume Properties
Accessible surface: 593.311	Positive charged surface: 399.287	Negative charged surface: 194.024	Volume: 331.125
Hydrophobic surface: 540.283	Hydrophilic surface: 53.028

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00071969
ASINEX-ZINC00084461