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MMsINC code: MMs00918697

Type: Ionized
Formula: C₂₃H₃₁N₂O₂+

SMILES:

O(CC(O)C[NH+]1CCN(CC1)c1ccc(cc1)C)c1ccccc1CC=C

InChI:

InChI=1/C23H30N2O2/c1-3-6-20-7-4-5-8-23(20)27-18-22(26)17-24-13-15-25(16-14-24)21-11-9-19(2)10-12-21/h3-5,7-12,22,26H,1,6,13-18H2,2H3/p+1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.985 kcal/mol

Physical Properties
Molecular Weight: 367.513 g/mol	logS: -4.60889	SlogP: 1.86829	Reactive groups: 0

Topological Properties
Globularity: 0.0329527	Sterimol/B1: 2.7188	Sterimol/B2: 4.14861	Sterimol/B3: 5.1644
Sterimol/B4: 5.34606	Sterimol/L: 21.7064

Surface and Volume Properties
Accessible surface: 707.602	Positive charged surface: 494.368	Negative charged surface: 213.234	Volume: 396
Hydrophobic surface: 601.66	Hydrophilic surface: 105.942

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00918696
CHEMDIV-ZINC03904378