MMsINC Database Search


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MMsINC code: MMs00762220

Type: Neutral
Formula: C₂₁H₁₇N₃O₂

SMILES:

o1c2cccnc2nc1-c1cc(C)c(NC(=O)c2cc(ccc2)C)cc1

InChI:

InChI=1/C21H17N3O2/c1-13-5-3-6-15(11-13)20(25)23-17-9-8-16(12-14(17)2)21-24-19-18(26-21)7-4-10-22-19/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)=100.032 kcal/mol

Physical Properties
Molecular Weight: 343.386 g/mol	logS: -7.75641	SlogP: 4.75894	Reactive groups: 0

Topological Properties
Globularity: 0.00775967	Sterimol/B1: 2.42804	Sterimol/B2: 2.53603	Sterimol/B3: 3.07963
Sterimol/B4: 7.18282	Sterimol/L: 20.2966

Surface and Volume Properties
Accessible surface: 607.271	Positive charged surface: 362.076	Negative charged surface: 245.195	Volume: 329.125
Hydrophobic surface: 518.061	Hydrophilic surface: 89.21

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.