MMsINC Database Search


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MMsINC code: MMs00859969

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O(C(C)C)c1ccc(Nc2cc(nc3c2cc(cc3)C(OC)=O)C)cc1

InChI:

InChI=1/C21H22N2O3/c1-13(2)26-17-8-6-16(7-9-17)23-20-11-14(3)22-19-10-5-15(12-18(19)20)21(24)25-4/h5-13H,1-4H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.169 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.99366	SlogP: 4.86062	Reactive groups: 0

Topological Properties
Globularity: 0.0215272	Sterimol/B1: 2.18003	Sterimol/B2: 2.62869	Sterimol/B3: 3.50979
Sterimol/B4: 9.7769	Sterimol/L: 19.2651

Surface and Volume Properties
Accessible surface: 650.425	Positive charged surface: 428.454	Negative charged surface: 216.178	Volume: 347.125
Hydrophobic surface: 532.996	Hydrophilic surface: 117.429

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.