MMsINC Database Search


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MMsINC code: MMs00961969

Type: Neutral
Formula: C₂₁H₁₉N₃O₂

SMILES:

O(C)c1ccc(NC2N(C(=O)c3c2cccc3)c2nccc(c2)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7622 kcal/mol

Physical Properties
Molecular Weight: 345.402 g/mol	logS: -4.42023	SlogP: 4.26522	Reactive groups: 0

Topological Properties
Globularity: 0.0857638	Sterimol/B1: 2.06652	Sterimol/B2: 2.52768	Sterimol/B3: 4.78677
Sterimol/B4: 11.4277	Sterimol/L: 15.7487

Surface and Volume Properties
Accessible surface: 605.532	Positive charged surface: 391.562	Negative charged surface: 213.97	Volume: 335.75
Hydrophobic surface: 532.469	Hydrophilic surface: 73.063

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.