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MMsINC code: MMs00551679

Type: Neutral
Formula: C₂₃H₂₆N₂O₃

SMILES:

Oc1cc2c(n(c(CN3CCCCC3)c2C(OCC)=O)-c2ccccc2)cc1

InChI:

InChI=1/C23H26N2O3/c1-2-28-23(27)22-19-15-18(26)11-12-20(19)25(17-9-5-3-6-10-17)21(22)16-24-13-7-4-8-14-24/h3,5-6,9-12,15,26H,2,4,7-8,13-14,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7051 kcal/mol

Physical Properties
Molecular Weight: 378.472 g/mol	logS: -4.51816	SlogP: 4.7651	Reactive groups: 0

Topological Properties
Globularity: 0.199237	Sterimol/B1: 3.51692	Sterimol/B2: 4.584	Sterimol/B3: 5.52133
Sterimol/B4: 8.77665	Sterimol/L: 15.2764

Surface and Volume Properties
Accessible surface: 636.672	Positive charged surface: 419.136	Negative charged surface: 212.405	Volume: 379
Hydrophobic surface: 524.641	Hydrophilic surface: 112.031

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00551680
CHEMBLOCK-ZINC04455937