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MMsINC code: MMs02400485

Type: Ionized
Formula: C₂₃H₂₉N₂O₃+

SMILES:

O(CC[NH+](CC)CC)c1ccc(cc1)/C(=C/c1ccc(OCCO)cc1)/C#N

InChI:

InChI=1/C23H28N2O3/c1-3-25(4-2)13-15-27-23-11-7-20(8-12-23)21(18-24)17-19-5-9-22(10-6-19)28-16-14-26/h5-12,17,26H,3-4,13-16H2,1-2H3/p+1/b21-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6465 kcal/mol

Physical Properties
Molecular Weight: 381.496 g/mol	logS: -4.44526	SlogP: 2.42538	Reactive groups: 0

Topological Properties
Globularity: 0.0798748	Sterimol/B1: 2.27292	Sterimol/B2: 5.74389	Sterimol/B3: 6.0537
Sterimol/B4: 8.12837	Sterimol/L: 18.1902

Surface and Volume Properties
Accessible surface: 720.296	Positive charged surface: 508.317	Negative charged surface: 211.979	Volume: 402.125
Hydrophobic surface: 536.252	Hydrophilic surface: 184.044

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs02400484
NCID-ZINC04758148