MMsINC Database Search


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MMsINC code: MMs02006820

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O(C)c1cc2nc(O)c(cc2cc1)CCNC(=O)c1cc(cc(c1)C)C

InChI:

InChI=1/C21H22N2O3/c1-13-8-14(2)10-17(9-13)20(24)22-7-6-16-11-15-4-5-18(26-3)12-19(15)23-21(16)25/h4-5,8-12H,6-7H2,1-3H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6003 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.89645	SlogP: 3.53831	Reactive groups: 0

Topological Properties
Globularity: 0.0432521	Sterimol/B1: 2.10587	Sterimol/B2: 3.61856	Sterimol/B3: 4.88704
Sterimol/B4: 7.24003	Sterimol/L: 21.3139

Surface and Volume Properties
Accessible surface: 645.03	Positive charged surface: 410.979	Negative charged surface: 229.11	Volume: 346.75
Hydrophobic surface: 520.861	Hydrophilic surface: 124.169

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.