MMsINC Database Search


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MMsINC code: MMs00115448

Type: Neutral
Formula: C₂₃H₂₅NO₂

SMILES:

Oc1ccc2c(cccc2)c1C(NC(=O)CC)c1ccc(cc1)C(C)C

InChI:

InChI=1/C23H25NO2/c1-4-21(26)24-23(18-11-9-16(10-12-18)15(2)3)22-19-8-6-5-7-17(19)13-14-20(22)25/h5-15,23,25H,4H2,1-3H3,(H,24,26)/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8678 kcal/mol

Physical Properties
Molecular Weight: 347.458 g/mol	logS: -6.52833	SlogP: 5.3799	Reactive groups: 0

Topological Properties
Globularity: 0.193541	Sterimol/B1: 2.51892	Sterimol/B2: 3.97762	Sterimol/B3: 5.77643
Sterimol/B4: 10.5549	Sterimol/L: 14.2599

Surface and Volume Properties
Accessible surface: 621.356	Positive charged surface: 384.756	Negative charged surface: 229.344	Volume: 358.625
Hydrophobic surface: 510.393	Hydrophilic surface: 110.963

Pharmacophoric Properties
Hydrogen bond donors: 2	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.