MMsINC Database Search


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MMsINC code: MMs00924613

Type: Neutral
Formula: C₂₁H₁₉N₃O₂

SMILES:

O(CC)c1ccccc1NC1N(C(=O)c2c1cccc2)c1cccnc1

InChI:

InChI=1/C21H19N3O2/c1-2-26-19-12-6-5-11-18(19)23-20-16-9-3-4-10-17(16)21(25)24(20)15-8-7-13-22-14-15/h3-14,20,23H,2H2,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.88 kcal/mol

Physical Properties
Molecular Weight: 345.402 g/mol	logS: -3.96226	SlogP: 4.3469	Reactive groups: 0

Topological Properties
Globularity: 0.310043	Sterimol/B1: 2.09294	Sterimol/B2: 3.80499	Sterimol/B3: 8.35582
Sterimol/B4: 8.95682	Sterimol/L: 13.0776

Surface and Volume Properties
Accessible surface: 602.304	Positive charged surface: 378.778	Negative charged surface: 223.526	Volume: 333.375
Hydrophobic surface: 518.426	Hydrophilic surface: 83.878

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.