MMsINC Database Search


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MMsINC code: MMs00419666

Type: Neutral
Formula: C₁₈H₁₉N₅O₂

SMILES:

Oc1ccc(cc1NC(=O)c1cc(ncc1)-n1cnnc1)C(CC)C

InChI:

InChI=1/C18H19N5O2/c1-3-12(2)13-4-5-16(24)15(8-13)22-18(25)14-6-7-19-17(9-14)23-10-20-21-11-23/h4-12,24H,3H2,1-2H3,(H,22,25)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.485 kcal/mol

Physical Properties
Molecular Weight: 337.383 g/mol	logS: -4.38199	SlogP: 3.1337	Reactive groups: 0

Topological Properties
Globularity: 0.0446738	Sterimol/B1: 2.21953	Sterimol/B2: 2.87085	Sterimol/B3: 4.82048
Sterimol/B4: 7.87373	Sterimol/L: 17.1134

Surface and Volume Properties
Accessible surface: 601.753	Positive charged surface: 396.101	Negative charged surface: 205.652	Volume: 321.5
Hydrophobic surface: 409.032	Hydrophilic surface: 192.721

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.