MMsINC Database Search


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MMsINC code: MMs02750998

Type: Neutral
Formula: C₂₄H₂₂N₂O₃

SMILES:

o1c2c(nc1-c1cc(NC(=O)c3cc(OCC)ccc3)ccc1)cc(cc2)CC

InChI:

InChI=1/C24H22N2O3/c1-3-16-11-12-22-21(13-16)26-24(29-22)18-8-5-9-19(14-18)25-23(27)17-7-6-10-20(15-17)28-4-2/h5-15H,3-4H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5516 kcal/mol

Physical Properties
Molecular Weight: 386.451 g/mol	logS: -8.03727	SlogP: 5.70817	Reactive groups: 0

Topological Properties
Globularity: 0.0165995	Sterimol/B1: 2.2078	Sterimol/B2: 4.15395	Sterimol/B3: 4.19343
Sterimol/B4: 8.76667	Sterimol/L: 21.3021

Surface and Volume Properties
Accessible surface: 706.097	Positive charged surface: 436.115	Negative charged surface: 269.982	Volume: 382.25
Hydrophobic surface: 577.405	Hydrophilic surface: 128.692

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.