MMsINC Database Search


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MMsINC code: MMs02058006

Type: Neutral
Formula: C₂₁H₁₉N₅O₂

SMILES:

O=C1Nc2c(nc(nc2C(=O)N)-c2ccc(cc2)C)N1c1cc(C)c(cc1)C

InChI:

InChI=1/C21H19N5O2/c1-11-4-7-14(8-5-11)19-23-16(18(22)27)17-20(25-19)26(21(28)24-17)15-9-6-12(2)13(3)10-15/h4-10H,1-3H3,(H2,22,27)(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.101 kcal/mol

Physical Properties
Molecular Weight: 373.416 g/mol	logS: -7.051	SlogP: 3.85136	Reactive groups: 0

Topological Properties
Globularity: 0.0062537	Sterimol/B1: 2.10426	Sterimol/B2: 2.33333	Sterimol/B3: 2.51228
Sterimol/B4: 10.7949	Sterimol/L: 16.2171

Surface and Volume Properties
Accessible surface: 623.026	Positive charged surface: 358.525	Negative charged surface: 259.19	Volume: 349.5
Hydrophobic surface: 431.256	Hydrophilic surface: 191.77

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.