MMsINC Database Search


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MMsINC code: MMs00942865

Type: Neutral
Formula: C₂₃H₂₀N₂O₃

SMILES:

o1c2c(nc1-c1cc(NC(=O)COc3ccc(cc3)CC)ccc1)cccc2

InChI:

InChI=1/C23H20N2O3/c1-2-16-10-12-19(13-11-16)27-15-22(26)24-18-7-5-6-17(14-18)23-25-20-8-3-4-9-21(20)28-23/h3-14H,2,15H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.744 kcal/mol

Physical Properties
Molecular Weight: 372.424 g/mol	logS: -7.7365	SlogP: 5.07467	Reactive groups: 0

Topological Properties
Globularity: 0.0151225	Sterimol/B1: 2.36862	Sterimol/B2: 4.28131	Sterimol/B3: 4.58291
Sterimol/B4: 8.15243	Sterimol/L: 20.7501

Surface and Volume Properties
Accessible surface: 689.014	Positive charged surface: 415.444	Negative charged surface: 273.57	Volume: 361.75
Hydrophobic surface: 572.14	Hydrophilic surface: 116.874

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.