MMsINC Database Search


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MMsINC code: MMs00072152

Type: Ionized
Formula: C₂₁H₂₅N₂O+

SMILES:

Oc1c2c(nc(C)c1C[NH+](Cc1ccccc1)C)c(C)c(cc2)C

InChI:

InChI=1/C21H24N2O/c1-14-10-11-18-20(15(14)2)22-16(3)19(21(18)24)13-23(4)12-17-8-6-5-7-9-17/h5-11H,12-13H2,1-4H3,(H,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2193 kcal/mol

Physical Properties
Molecular Weight: 321.444 g/mol	logS: -4.17421	SlogP: 3.61336	Reactive groups: 0

Topological Properties
Globularity: 0.0771151	Sterimol/B1: 2.7388	Sterimol/B2: 4.35345	Sterimol/B3: 4.98842
Sterimol/B4: 5.00726	Sterimol/L: 17.5403

Surface and Volume Properties
Accessible surface: 596.359	Positive charged surface: 396.402	Negative charged surface: 194.923	Volume: 342.125
Hydrophobic surface: 528.837	Hydrophilic surface: 67.522

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:

MMs00072151
ASINEX-ZINC00084992