MMsINC Database Search


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MMsINC code: MMs02508641

Type: Neutral
Formula: C₂₃H₂₂N₂O₃

SMILES:

O=C1N(C2C(N1C(=O)C)C1(c3c(cccc3)C2(c2c1cccc2)C)C)C(=O)C

InChI:

InChI=1/C23H22N2O3/c1-13(26)24-19-20(25(14(2)27)21(24)28)23(4)17-11-7-5-9-15(17)22(19,3)16-10-6-8-12-18(16)23/h5-12,19-20H,1-4H3/t19-,20+,22-,23+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.014 kcal/mol

Physical Properties
Molecular Weight: 374.44 g/mol	logS: -4.38673	SlogP: 3.1934	Reactive groups: 0

Topological Properties
Globularity: 0.36377	Sterimol/B1: 2.55309	Sterimol/B2: 2.90947	Sterimol/B3: 6.4546
Sterimol/B4: 7.65834	Sterimol/L: 12.3841

Surface and Volume Properties
Accessible surface: 538.951	Positive charged surface: 323.947	Negative charged surface: 215.004	Volume: 349.5
Hydrophobic surface: 460.231	Hydrophilic surface: 78.72

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.