MMsINC Database Search


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MMsINC code: MMs00588675

Type: Neutral
Formula: C₂₁H₁₇N₃O₂

SMILES:

o1c2cccnc2nc1-c1ccc(NC(=O)c2cc(C)c(cc2)C)cc1

InChI:

InChI=1/C21H17N3O2/c1-13-5-6-16(12-14(13)2)20(25)23-17-9-7-15(8-10-17)21-24-19-18(26-21)4-3-11-22-19/h3-12H,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.203 kcal/mol

Physical Properties
Molecular Weight: 343.386 g/mol	logS: -8.06986	SlogP: 4.75894	Reactive groups: 0

Topological Properties
Globularity: 0.0086565	Sterimol/B1: 2.26031	Sterimol/B2: 3.36218	Sterimol/B3: 3.7081
Sterimol/B4: 4.95624	Sterimol/L: 20.9492

Surface and Volume Properties
Accessible surface: 620.091	Positive charged surface: 364.456	Negative charged surface: 255.635	Volume: 329.5
Hydrophobic surface: 521.44	Hydrophilic surface: 98.651

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.