MMsINC Database Search


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MMsINC code: MMs01674542

Type: Neutral
Formula: C₂₅H₂₃NO₃

SMILES:

O(C(=O)Cc1ccc(cc1)-c1ccccc1)CC(=O)N1c2c(CC1C)cccc2

InChI:

InChI=1/C25H23NO3/c1-18-15-22-9-5-6-10-23(22)26(18)24(27)17-29-25(28)16-19-11-13-21(14-12-19)20-7-3-2-4-8-20/h2-14,18H,15-17H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.891 kcal/mol

Physical Properties
Molecular Weight: 385.463 g/mol	logS: -6.65598	SlogP: 4.41704	Reactive groups: 1

Topological Properties
Globularity: 0.0398328	Sterimol/B1: 2.63515	Sterimol/B2: 2.96763	Sterimol/B3: 4.64866
Sterimol/B4: 8.10163	Sterimol/L: 20.258

Surface and Volume Properties
Accessible surface: 692.448	Positive charged surface: 393.549	Negative charged surface: 287.13	Volume: 383.5
Hydrophobic surface: 608.752	Hydrophilic surface: 83.696

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.