MMsINC Database Search


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MMsINC code: MMs02732068

Type: Neutral
Formula: C₂₃H₂₀N₂O₃

SMILES:

o1c2c(nc1-c1cc(ccc1)C)cc(\N=C\c1c(O)c(C)c(O)cc1C)cc2

InChI:

InChI=1/C23H20N2O3/c1-13-5-4-6-16(9-13)23-25-19-11-17(7-8-21(19)28-23)24-12-18-14(2)10-20(26)15(3)22(18)27/h4-12,26-27H,1-3H3/b24-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.711 kcal/mol

Physical Properties
Molecular Weight: 372.424 g/mol	logS: -7.0097	SlogP: 5.58186	Reactive groups: 0

Topological Properties
Globularity: 0.0186755	Sterimol/B1: 2.83661	Sterimol/B2: 3.66627	Sterimol/B3: 3.78276
Sterimol/B4: 5.86036	Sterimol/L: 21.071

Surface and Volume Properties
Accessible surface: 664.797	Positive charged surface: 405.735	Negative charged surface: 259.062	Volume: 361.375
Hydrophobic surface: 542.744	Hydrophilic surface: 122.053

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.