MMsINC Database Search


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MMsINC code: MMs00966256

Type: Neutral
Formula: C₂₁H₁₉N₃O₂

SMILES:

O(CC)c1ccc(NC2N(C(=O)c3c2cccc3)c2ncccc2)cc1

InChI:

InChI=1/C21H19N3O2/c1-2-26-16-12-10-15(11-13-16)23-20-17-7-3-4-8-18(17)21(25)24(20)19-9-5-6-14-22-19/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)=87.0143 kcal/mol

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

Topological Properties
Globularity: 0.0555305	Sterimol/B1: 3.6236	Sterimol/B2: 3.9863	Sterimol/B3: 4.70095
Sterimol/B4: 7.93888	Sterimol/L: 17.0651

Surface and Volume Properties
Accessible surface: 598.108	Positive charged surface: 381.652	Negative charged surface: 216.456	Volume: 338.375
Hydrophobic surface: 500.065	Hydrophilic surface: 98.043

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.