MMsINC Database Search


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MMsINC code: MMs02144500

Type: Ionized
Formula: C₂₀H₂₅N₂O+

SMILES:

O=C(NC1CC[NH+](CC1)Cc1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C20H24N2O/c1-16-7-9-18(10-8-16)20(23)21-19-11-13-22(14-12-19)15-17-5-3-2-4-6-17/h2-10,19H,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)=44.9238 kcal/mol

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

Topological Properties
Globularity: 0.063993	Sterimol/B1: 3.25558	Sterimol/B2: 3.37931	Sterimol/B3: 4.21784
Sterimol/B4: 5.70517	Sterimol/L: 18.592

Surface and Volume Properties
Accessible surface: 613.118	Positive charged surface: 407.269	Negative charged surface: 205.849	Volume: 329.625
Hydrophobic surface: 553.504	Hydrophilic surface: 59.614

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:

MMs02144499
MAYBRIDGE-ZINC00162861