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MMsINC code: MMs02440393

Type: Neutral
Formula: C₂₇H₂₉NO₂

SMILES:

O(CCN(CC)CC)c1ccc(cc1)\C=C(/C(=O)c1ccccc1)\c1ccccc1

InChI:

InChI=1/C27H29NO2/c1-3-28(4-2)19-20-30-25-17-15-22(16-18-25)21-26(23-11-7-5-8-12-23)27(29)24-13-9-6-10-14-24/h5-18,21H,3-4,19-20H2,1-2H3/b26-21-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.001 kcal/mol

Physical Properties
Molecular Weight: 399.534 g/mol	logS: -6.34369	SlogP: 5.8307	Reactive groups: 1

Topological Properties
Globularity: 0.0552765	Sterimol/B1: 3.06369	Sterimol/B2: 3.43	Sterimol/B3: 4.65038
Sterimol/B4: 8.00167	Sterimol/L: 19.3681

Surface and Volume Properties
Accessible surface: 727.885	Positive charged surface: 458.147	Negative charged surface: 269.738	Volume: 420.25
Hydrophobic surface: 659.629	Hydrophilic surface: 68.256

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02440394
NCID-ZINC05104056