MMsINC Database Search


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MMsINC code: MMs01714154

Type: Ionized
Formula: C₂₀H₂₅N₂O₂+

SMILES:

Oc1ccc(cc1)-c1ccc(cc1)C(=O)N(C)C1CC[NH+](CC1)C

InChI:

InChI=1/C20H24N2O2/c1-21-13-11-18(12-14-21)22(2)20(24)17-5-3-15(4-6-17)16-7-9-19(23)10-8-16/h3-10,18,23H,11-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6219 kcal/mol

Physical Properties
Molecular Weight: 325.432 g/mol	logS: -3.91533	SlogP: 1.8083	Reactive groups: 0

Topological Properties
Globularity: 0.0297854	Sterimol/B1: 3.20249	Sterimol/B2: 3.46009	Sterimol/B3: 3.74518
Sterimol/B4: 4.04169	Sterimol/L: 20.2246

Surface and Volume Properties
Accessible surface: 602.805	Positive charged surface: 435.729	Negative charged surface: 162.382	Volume: 339.125
Hydrophobic surface: 483.389	Hydrophilic surface: 119.416

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs01714153
ENAMINE-ZINC06938350