MMsINC Database Search


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MMsINC code: MMs02269811

Type: Ionized
Formula: C₂₁H₂₅N₂O+

SMILES:

O(C(C)(c1ccccc1)c1nc2c(cc1)cccc2)CC[NH+](C)C

InChI:

InChI=1/C21H24N2O/c1-21(24-16-15-23(2)3,18-10-5-4-6-11-18)20-14-13-17-9-7-8-12-19(17)22-20/h4-14H,15-16H2,1-3H3/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2814 kcal/mol

Physical Properties
Molecular Weight: 321.444 g/mol	logS: -4.21115	SlogP: 2.9709	Reactive groups: 0

Topological Properties
Globularity: 0.188591	Sterimol/B1: 2.0151	Sterimol/B2: 5.18519	Sterimol/B3: 5.72057
Sterimol/B4: 7.1139	Sterimol/L: 15.1871

Surface and Volume Properties
Accessible surface: 589.378	Positive charged surface: 418.8	Negative charged surface: 165.4	Volume: 347.75
Hydrophobic surface: 526.541	Hydrophilic surface: 62.837

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs02269810
NCID-ZINC01621991