MMsINC Database Search


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MMsINC code: MMs00966315

Type: Neutral
Formula: C₂₁H₁₉N₃O₂

SMILES:

O(CC)c1ccccc1NC1N(C(=O)c2c1cccc2)c1ncccc1

InChI:

InChI=1/C21H19N3O2/c1-2-26-18-12-6-5-11-17(18)23-20-15-9-3-4-10-16(15)21(25)24(20)19-13-7-8-14-22-19/h3-14,20,23H,2H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.71 kcal/mol

Physical Properties
Molecular Weight: 345.402 g/mol	logS: -4.27352	SlogP: 4.3469	Reactive groups: 0

Topological Properties
Globularity: 0.328651	Sterimol/B1: 2.11806	Sterimol/B2: 2.92105	Sterimol/B3: 8.27224
Sterimol/B4: 9.36378	Sterimol/L: 13.1537

Surface and Volume Properties
Accessible surface: 600.9	Positive charged surface: 380.505	Negative charged surface: 220.395	Volume: 337.75
Hydrophobic surface: 511.384	Hydrophilic surface: 89.516

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.