MMsINC Database Search


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MMsINC code: MMs00783584

Type: Ionized
Formula: C₂₀H₂₅N₂O+

SMILES:

O=C(N1CC[NH+](CC1)Cc1ccc(cc1)C)c1ccccc1C

InChI:

InChI=1/C20H24N2O/c1-16-7-9-18(10-8-16)15-21-11-13-22(14-12-21)20(23)19-6-4-3-5-17(19)2/h3-10H,11-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0194 kcal/mol

Physical Properties
Molecular Weight: 309.433 g/mol	logS: -4.1631	SlogP: 2.11074	Reactive groups: 0

Topological Properties
Globularity: 0.116595	Sterimol/B1: 2.85881	Sterimol/B2: 3.73827	Sterimol/B3: 4.77169
Sterimol/B4: 7.13581	Sterimol/L: 16.2456

Surface and Volume Properties
Accessible surface: 591.911	Positive charged surface: 397.349	Negative charged surface: 194.562	Volume: 334
Hydrophobic surface: 544.132	Hydrophilic surface: 47.779

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00783583
CHEMBRIDGE-ZINC04750110