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MMsINC code: MMs00687542

Type: Neutral
Formula: C₂₃H₂₀N₄O

SMILES:

O=C(N\N=C(\C)/c1cc2c(cc1)cccc2)c1[nH]nc(c1)-c1ccc(cc1)C

InChI:

InChI=1/C23H20N4O/c1-15-7-9-18(10-8-15)21-14-22(26-25-21)23(28)27-24-16(2)19-12-11-17-5-3-4-6-20(17)13-19/h3-14H,1-2H3,(H,25,26)(H,27,28)/b24-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.133 kcal/mol

Physical Properties
Molecular Weight: 368.44 g/mol	logS: -7.18025	SlogP: 4.69232	Reactive groups: 0

Topological Properties
Globularity: 0.0171891	Sterimol/B1: 2.93104	Sterimol/B2: 3.45686	Sterimol/B3: 5.00411
Sterimol/B4: 6.96662	Sterimol/L: 19.7236

Surface and Volume Properties
Accessible surface: 668.33	Positive charged surface: 355.868	Negative charged surface: 301.047	Volume: 364.125
Hydrophobic surface: 549.888	Hydrophilic surface: 118.442

Pharmacophoric Properties
Hydrogen bond donors: 3	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.