MMsINC Database Search


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MMsINC code: MMs00321797

Type: Neutral
Formula: C₁₉H₂₁N₅O₂

SMILES:

O=C1N(CC=C)C(=O)N(c2nc3n(c12)CCCN3c1ccccc1C)C

InChI:

InChI=1/C19H21N5O2/c1-4-10-24-17(25)15-16(21(3)19(24)26)20-18-22(11-7-12-23(15)18)14-9-6-5-8-13(14)2/h4-6,8-9H,1,7,10-12H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.7977 kcal/mol

Physical Properties
Molecular Weight: 351.41 g/mol	logS: -4.04865	SlogP: 3.19772	Reactive groups: 0

Topological Properties
Globularity: 0.105202	Sterimol/B1: 2.24325	Sterimol/B2: 4.61724	Sterimol/B3: 6.29261
Sterimol/B4: 6.3525	Sterimol/L: 16.4084

Surface and Volume Properties
Accessible surface: 596.274	Positive charged surface: 407.615	Negative charged surface: 188.659	Volume: 336.75
Hydrophobic surface: 460.448	Hydrophilic surface: 135.826

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.