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MMsINC code: MMs02583928

Type: Ionized
Formula: C₂₄H₃₁N₂O₂+

SMILES:

O(CC(C)C)c1cc2c(nc(C)c(C[NH+](Cc3ccccc3)CC)c2O)cc1

InChI:

InChI=1/C24H30N2O2/c1-5-26(14-19-9-7-6-8-10-19)15-22-18(4)25-23-12-11-20(28-16-17(2)3)13-21(23)24(22)27/h6-13,17H,5,14-16H2,1-4H3,(H,25,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9596 kcal/mol

Physical Properties
Molecular Weight: 379.524 g/mol	logS: -4.64816	SlogP: 4.42142	Reactive groups: 0

Topological Properties
Globularity: 0.0998916	Sterimol/B1: 2.20617	Sterimol/B2: 6.37838	Sterimol/B3: 6.66752
Sterimol/B4: 6.89275	Sterimol/L: 17.2583

Surface and Volume Properties
Accessible surface: 699.9	Positive charged surface: 483.268	Negative charged surface: 211.704	Volume: 403.625
Hydrophobic surface: 596.748	Hydrophilic surface: 103.152

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02583927
OTAVA-ZINC04423745