MMsINC Database Search


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MMsINC code: MMs00711789

Type: Ionized
Formula: C₂₁H₂₃N₂O+

SMILES:

O(CC=C)c1ccccc1C[NH+]1CCc2c([nH]c3c2cccc3)C1

InChI:

InChI=1/C21H22N2O/c1-2-13-24-21-10-6-3-7-16(21)14-23-12-11-18-17-8-4-5-9-19(17)22-20(18)15-23/h2-10,22H,1,11-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9407 kcal/mol

Physical Properties
Molecular Weight: 319.428 g/mol	logS: -4.17314	SlogP: 3.40667	Reactive groups: 0

Topological Properties
Globularity: 0.190405	Sterimol/B1: 2.097	Sterimol/B2: 4.13509	Sterimol/B3: 4.90635
Sterimol/B4: 8.34709	Sterimol/L: 15.5656

Surface and Volume Properties
Accessible surface: 581.191	Positive charged surface: 380.727	Negative charged surface: 197.204	Volume: 336.375
Hydrophobic surface: 492.441	Hydrophilic surface: 88.75

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

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Parent related molecule:

MMs00711788
CHEMBRIDGE-ZINC02498550