MMsINC Database Search


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MMsINC code: MMs01038964

Type: Neutral
Formula: C₂₄H₂₅NO₃

SMILES:

O1c2c(cc(cc2)CC)C(=O)C=C1C(=O)N1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C24H25NO3/c1-2-17-8-9-22-20(15-17)21(26)16-23(28-22)24(27)25-12-10-19(11-13-25)14-18-6-4-3-5-7-18/h3-9,15-16,19H,2,10-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0045 kcal/mol

Physical Properties
Molecular Weight: 375.468 g/mol	logS: -6.60784	SlogP: 4.18924	Reactive groups: 1

Topological Properties
Globularity: 0.0593348	Sterimol/B1: 2.98669	Sterimol/B2: 4.43362	Sterimol/B3: 4.87741
Sterimol/B4: 7.36892	Sterimol/L: 17.7676

Surface and Volume Properties
Accessible surface: 665.2	Positive charged surface: 419.44	Negative charged surface: 245.76	Volume: 375.5
Hydrophobic surface: 562.284	Hydrophilic surface: 102.916

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.