MMsINC Database Search


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MMsINC code: MMs00407359

Type: Ionized
Formula: C₂₂H₂₅N₂O₂+

SMILES:

O(Cc1ccccc1)c1c(cccc1OCC)C[NH2+]Cc1ncccc1

InChI:

InChI=1/C22H24N2O2/c1-2-25-21-13-8-11-19(15-23-16-20-12-6-7-14-24-20)22(21)26-17-18-9-4-3-5-10-18/h3-14,23H,2,15-17H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5179 kcal/mol

Physical Properties
Molecular Weight: 349.454 g/mol	logS: -3.95954	SlogP: 4.1221	Reactive groups: 0

Topological Properties
Globularity: 0.231568	Sterimol/B1: 2.85047	Sterimol/B2: 3.32775	Sterimol/B3: 6.86092
Sterimol/B4: 7.06544	Sterimol/L: 15.5121

Surface and Volume Properties
Accessible surface: 616.625	Positive charged surface: 438.545	Negative charged surface: 178.081	Volume: 367.5
Hydrophobic surface: 561.196	Hydrophilic surface: 55.429

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00407358
ASINEX-ZINC04942933