MMsINC Database Search


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MMsINC code: MMs02854768

Type: Neutral
Formula: C₂₅H₂₇NO₂

SMILES:

OC(CC(N(C(=O)C)CC)c1ccccc1)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H27NO2/c1-3-26(20(2)27)24(21-13-7-4-8-14-21)19-25(28,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18,24,28H,3,19H2,1-2H3/t24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.213 kcal/mol

Physical Properties
Molecular Weight: 373.496 g/mol	logS: -5.29462	SlogP: 5.3293	Reactive groups: 0

Topological Properties
Globularity: 0.354515	Sterimol/B1: 2.91446	Sterimol/B2: 3.76154	Sterimol/B3: 6.64394
Sterimol/B4: 7.49777	Sterimol/L: 13.8431

Surface and Volume Properties
Accessible surface: 607.321	Positive charged surface: 351.873	Negative charged surface: 255.447	Volume: 388.5
Hydrophobic surface: 547.331	Hydrophilic surface: 59.99

Pharmacophoric Properties
Hydrogen bond donors: 1	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.