MMsINC Database Search


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MMsINC code: MMs00680336

Type: Neutral
Formula: C₂₄H₂₇NO₃

SMILES:

O1CCC(CC1(C)C)C(CCN1C(=O)c2c(cccc2)C1=O)c1ccccc1

InChI:

InChI=1/C24H27NO3/c1-24(2)16-18(13-15-28-24)19(17-8-4-3-5-9-17)12-14-25-22(26)20-10-6-7-11-21(20)23(25)27/h3-11,18-19H,12-16H2,1-2H3/t18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7893 kcal/mol

Physical Properties
Molecular Weight: 377.484 g/mol	logS: -5.2662	SlogP: 4.6617	Reactive groups: 0

Topological Properties
Globularity: 0.114536	Sterimol/B1: 2.22859	Sterimol/B2: 3.54325	Sterimol/B3: 5.618
Sterimol/B4: 9.77816	Sterimol/L: 16.3259

Surface and Volume Properties
Accessible surface: 649.624	Positive charged surface: 412.424	Negative charged surface: 237.2	Volume: 377.25
Hydrophobic surface: 532.75	Hydrophilic surface: 116.874

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: no related molecules available.