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MMsINC code: MMs01667516

Type: Neutral
Formula: C₂₁H₁₉N₅O

SMILES:

O=C(NCCCn1ccnc1)c1cc(nc2c1cccc2)-c1ccncc1

InChI:

InChI=1/C21H19N5O/c27-21(24-8-3-12-26-13-11-23-15-26)18-14-20(16-6-9-22-10-7-16)25-19-5-2-1-4-17(18)19/h1-2,4-7,9-11,13-15H,3,8,12H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5946 kcal/mol

Physical Properties
Molecular Weight: 357.417 g/mol	logS: -3.75093	SlogP: 3.5798	Reactive groups: 0

Topological Properties
Globularity: 0.0223995	Sterimol/B1: 2.56383	Sterimol/B2: 3.43135	Sterimol/B3: 3.76351
Sterimol/B4: 10.9206	Sterimol/L: 16.9427

Surface and Volume Properties
Accessible surface: 643.618	Positive charged surface: 439.23	Negative charged surface: 193.317	Volume: 349.125
Hydrophobic surface: 537.687	Hydrophilic surface: 105.931

Pharmacophoric Properties
Hydrogen bond donors: 1	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.