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MMsINC code: MMs02431804

Type: Neutral
Formula: C₂₄H₂₉NO₃

SMILES:

O(C(=O)CC)C1(CCN(CC1C)CCC(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H29NO3/c1-3-23(27)28-24(21-12-8-5-9-13-21)15-17-25(18-19(24)2)16-14-22(26)20-10-6-4-7-11-20/h4-13,19H,3,14-18H2,1-2H3/t19-,24+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0707 kcal/mol

Physical Properties
Molecular Weight: 379.5 g/mol	logS: -4.60895	SlogP: 4.7614	Reactive groups: 1

Topological Properties
Globularity: 0.119504	Sterimol/B1: 2.51591	Sterimol/B2: 3.43339	Sterimol/B3: 5.83611
Sterimol/B4: 9.18657	Sterimol/L: 18.5538

Surface and Volume Properties
Accessible surface: 668.598	Positive charged surface: 434.971	Negative charged surface: 233.627	Volume: 389
Hydrophobic surface: 583.619	Hydrophilic surface: 84.979

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02431805
NCID-ZINC05046337