MMsINC Database Search


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MMsINC code: MMs00804995

Type: Neutral
Formula: C₂₁H₁₉N₃O₂

SMILES:

O=C(NCc1cccnc1)c1ccccc1NC(=O)c1cc(ccc1)C

InChI:

InChI=1/C21H19N3O2/c1-15-6-4-8-17(12-15)20(25)24-19-10-3-2-9-18(19)21(26)23-14-16-7-5-11-22-13-16/h2-13H,14H2,1H3,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2519 kcal/mol

Physical Properties
Molecular Weight: 345.402 g/mol	logS: -4.48468	SlogP: 3.83872	Reactive groups: 0

Topological Properties
Globularity: 0.0349615	Sterimol/B1: 3.12042	Sterimol/B2: 3.83867	Sterimol/B3: 4.10228
Sterimol/B4: 7.79104	Sterimol/L: 19.1964

Surface and Volume Properties
Accessible surface: 621.359	Positive charged surface: 387.303	Negative charged surface: 234.055	Volume: 335
Hydrophobic surface: 541.06	Hydrophilic surface: 80.299

Pharmacophoric Properties
Hydrogen bond donors: 2	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.