MMsINC Database Search


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MMsINC code: MMs03367823

Type: Ionized
Formula: C₁₉H₂₃N₂O₂+

SMILES:

O1CC[NH+](CC1)CCNC(=O)\C=C\c1c2c(ccc1)cccc2

InChI:

InChI=1/C19H22N2O2/c22-19(20-10-11-21-12-14-23-15-13-21)9-8-17-6-3-5-16-4-1-2-7-18(16)17/h1-9H,10-15H2,(H,20,22)/p+1/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4617 kcal/mol

Physical Properties
Molecular Weight: 311.405 g/mol	logS: -4.07969	SlogP: 0.8843	Reactive groups: 0

Topological Properties
Globularity: 0.0292917	Sterimol/B1: 2.92921	Sterimol/B2: 3.01551	Sterimol/B3: 3.64377
Sterimol/B4: 7.22322	Sterimol/L: 18.464

Surface and Volume Properties
Accessible surface: 602.471	Positive charged surface: 428.262	Negative charged surface: 164.987	Volume: 322.875
Hydrophobic surface: 513.88	Hydrophilic surface: 88.591

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

search links for this molecule:

Parent related molecule:

MMs03367822
PUBCHEM-ZINC05739861