MMsINC Database Search


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MMsINC code: MMs02431794

Type: Neutral
Formula: C₂₄H₂₉NO₃

SMILES:

O(C(=O)CC)C1(CCN(CC1)CCCC(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H29NO3/c1-2-23(27)28-24(21-12-7-4-8-13-21)15-18-25(19-16-24)17-9-14-22(26)20-10-5-3-6-11-20/h3-8,10-13H,2,9,14-19H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8774 kcal/mol

Physical Properties
Molecular Weight: 379.5 g/mol	logS: -4.60895	SlogP: 4.9055	Reactive groups: 1

Topological Properties
Globularity: 0.0439444	Sterimol/B1: 2.41802	Sterimol/B2: 3.27277	Sterimol/B3: 4.02535
Sterimol/B4: 8.7977	Sterimol/L: 20.1935

Surface and Volume Properties
Accessible surface: 687.282	Positive charged surface: 456.038	Negative charged surface: 231.245	Volume: 393.25
Hydrophobic surface: 619.069	Hydrophilic surface: 68.213

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02431795
NCID-ZINC05046331