MMsINC Database Search


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MMsINC code: MMs02000997

Type: Neutral
Formula: C₂₅H₂₅NO₂

SMILES:

O(C(C)c1ccccc1)c1c2c(ccc1)C(=O)N(CC2)Cc1ccccc1C

InChI:

InChI=1/C25H25NO2/c1-18-9-6-7-12-21(18)17-26-16-15-22-23(25(26)27)13-8-14-24(22)28-19(2)20-10-4-3-5-11-20/h3-14,19H,15-17H2,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.429 kcal/mol

Physical Properties
Molecular Weight: 371.48 g/mol	logS: -5.9962	SlogP: 5.69539	Reactive groups: 0

Topological Properties
Globularity: 0.0896171	Sterimol/B1: 2.25025	Sterimol/B2: 4.74322	Sterimol/B3: 6.32722
Sterimol/B4: 6.40045	Sterimol/L: 17.6896

Surface and Volume Properties
Accessible surface: 653.515	Positive charged surface: 395.459	Negative charged surface: 258.057	Volume: 381
Hydrophobic surface: 602.004	Hydrophilic surface: 51.511

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.