MMsINC Database Search


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MMsINC code: MMs01661215

Type: Neutral
Formula: C₂₁H₁₉N₅O₂

SMILES:

O(C)c1cc(ccc1)\C=C\C(=O)Nc1n(nc(c1)C)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H19N5O2/c1-14-12-19(24-20(27)11-10-15-6-5-7-16(13-15)28-2)26(25-14)21-22-17-8-3-4-9-18(17)23-21/h3-13H,1-2H3,(H,22,23)(H,24,27)/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3995 kcal/mol

Physical Properties
Molecular Weight: 373.416 g/mol	logS: -5.71107	SlogP: 3.71752	Reactive groups: 0

Topological Properties
Globularity: 0.00283075	Sterimol/B1: 2.09571	Sterimol/B2: 2.3775	Sterimol/B3: 2.51218
Sterimol/B4: 11.9511	Sterimol/L: 19.754

Surface and Volume Properties
Accessible surface: 674.228	Positive charged surface: 403.14	Negative charged surface: 271.088	Volume: 355.125
Hydrophobic surface: 580.338	Hydrophilic surface: 93.89

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.