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MMsINC code: MMs03452100

Type: Neutral
Formula: C₂₁H₁₈N₄O

SMILES:

O=C1Nc2c(nccc2Cc2ccccc2)N(c2ncccc12)C1CC1

InChI:

InChI=1/C21H18N4O/c26-21-17-7-4-11-22-19(17)25(16-8-9-16)20-18(24-21)15(10-12-23-20)13-14-5-2-1-3-6-14/h1-7,10-12,16H,8-9,13H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.633 kcal/mol

Physical Properties
Molecular Weight: 342.402 g/mol	logS: -3.92219	SlogP: 3.93357	Reactive groups: 0

Topological Properties
Globularity: 0.153627	Sterimol/B1: 3.05243	Sterimol/B2: 4.19793	Sterimol/B3: 5.0687
Sterimol/B4: 7.02807	Sterimol/L: 13.7334

Surface and Volume Properties
Accessible surface: 562.139	Positive charged surface: 364.911	Negative charged surface: 197.227	Volume: 330.625
Hydrophobic surface: 466.019	Hydrophilic surface: 96.12

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.