MMsINC Database Search


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MMsINC code: MMs00199829

Type: Neutral
Formula: C₂₄H₂₅NO₃

SMILES:

O(C(=O)C=1C2(CCCC2)Cc2c(cccc2)C=1NC(=O)c1ccccc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.239 kcal/mol

Physical Properties
Molecular Weight: 375.468 g/mol	logS: -6.95333	SlogP: 4.50727	Reactive groups: 0

Topological Properties
Globularity: 0.13828	Sterimol/B1: 2.34998	Sterimol/B2: 2.51226	Sterimol/B3: 5.55783
Sterimol/B4: 11.3934	Sterimol/L: 15.5118

Surface and Volume Properties
Accessible surface: 637.526	Positive charged surface: 392.448	Negative charged surface: 245.078	Volume: 373.625
Hydrophobic surface: 571.415	Hydrophilic surface: 66.111

Pharmacophoric Properties
Hydrogen bond donors: 1	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.