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MMsINC code: MMs02324045

Type: Neutral
Formula: C₂₃H₂₈N₂O₃

SMILES:

O(CCN(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/b21-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.111 kcal/mol

Physical Properties
Molecular Weight: 380.488 g/mol	logS: -4.46965	SlogP: 3.84248	Reactive groups: 0

Topological Properties
Globularity: 0.0341966	Sterimol/B1: 2.56658	Sterimol/B2: 2.83325	Sterimol/B3: 5.33682
Sterimol/B4: 6.1977	Sterimol/L: 23.5991

Surface and Volume Properties
Accessible surface: 727.638	Positive charged surface: 495.82	Negative charged surface: 231.818	Volume: 392.625
Hydrophobic surface: 569.743	Hydrophilic surface: 157.895

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs02324046
NCID-ZINC01692256