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MMsINC code: MMs02088177

Type: Neutral
Formula: C₂₁H₂₀N₄O

SMILES:

O=C(Nc1ccc(cc1)-c1nnc(N2CCCC2)cc1)c1ccccc1

InChI:

InChI=1/C21H20N4O/c26-21(17-6-2-1-3-7-17)22-18-10-8-16(9-11-18)19-12-13-20(24-23-19)25-14-4-5-15-25/h1-3,6-13H,4-5,14-15H2,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.601 kcal/mol

Physical Properties
Molecular Weight: 344.418 g/mol	logS: -5.27578	SlogP: 3.9961	Reactive groups: 0

Topological Properties
Globularity: 0.0142317	Sterimol/B1: 2.97995	Sterimol/B2: 3.66163	Sterimol/B3: 3.90692
Sterimol/B4: 4.0557	Sterimol/L: 21.4197

Surface and Volume Properties
Accessible surface: 620.105	Positive charged surface: 371.031	Negative charged surface: 244.352	Volume: 339.75
Hydrophobic surface: 522.493	Hydrophilic surface: 97.612

Pharmacophoric Properties
Hydrogen bond donors: 1	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.