MMsINC Database Search


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MMsINC code: MMs01710359

Type: Neutral
Formula: C₂₁H₁₇N₃O₃

SMILES:

o1c(cnc1CN1C(=O)C2(NC1=O)CCc1c2cccc1)-c1ccccc1

InChI:

InChI=1/C21H17N3O3/c25-19-21(11-10-14-6-4-5-9-16(14)21)23-20(26)24(19)13-18-22-12-17(27-18)15-7-2-1-3-8-15/h1-9,12H,10-11,13H2,(H,23,26)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6442 kcal/mol

Physical Properties
Molecular Weight: 359.385 g/mol	logS: -4.99746	SlogP: 3.81297	Reactive groups: 0

Topological Properties
Globularity: 0.0935687	Sterimol/B1: 3.36659	Sterimol/B2: 4.22159	Sterimol/B3: 4.2848
Sterimol/B4: 7.21247	Sterimol/L: 15.4688

Surface and Volume Properties
Accessible surface: 597.787	Positive charged surface: 352.877	Negative charged surface: 244.91	Volume: 332.875
Hydrophobic surface: 481.15	Hydrophilic surface: 116.637

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.