MMsINC Database Search


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MMsINC code: MMs00854335

Type: Neutral
Formula: C₂₁H₁₇N₃O₂

SMILES:

o1c2cccnc2nc1-c1ccc(NC(=O)c2cc(cc(c2)C)C)cc1

InChI:

InChI=1/C21H17N3O2/c1-13-10-14(2)12-16(11-13)20(25)23-17-7-5-15(6-8-17)21-24-19-18(26-21)4-3-9-22-19/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)=95.4163 kcal/mol

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

Topological Properties
Globularity: 0.0107127	Sterimol/B1: 2.29317	Sterimol/B2: 2.56642	Sterimol/B3: 3.57218
Sterimol/B4: 7.2564	Sterimol/L: 20.1466

Surface and Volume Properties
Accessible surface: 624.003	Positive charged surface: 372.869	Negative charged surface: 251.134	Volume: 329.75
Hydrophobic surface: 524.907	Hydrophilic surface: 99.096

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.