MMsINC Database Search


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MMsINC code: MMs02367546

Type: Neutral
Formula: C₂₁H₁₈N₄O

SMILES:

O=C(c1cnc2n(ncc2c1Nc1ccccc1)CC)c1ccccc1

InChI:

InChI=1/C21H18N4O/c1-2-25-21-18(14-23-25)19(24-16-11-7-4-8-12-16)17(13-22-21)20(26)15-9-5-3-6-10-15/h3-14H,2H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.977 kcal/mol

Physical Properties
Molecular Weight: 342.402 g/mol	logS: -5.56087	SlogP: 4.6922	Reactive groups: 0

Topological Properties
Globularity: 0.130019	Sterimol/B1: 3.99911	Sterimol/B2: 4.07158	Sterimol/B3: 4.37334
Sterimol/B4: 6.06471	Sterimol/L: 15.3871

Surface and Volume Properties
Accessible surface: 571.736	Positive charged surface: 370.634	Negative charged surface: 198.6	Volume: 336.125
Hydrophobic surface: 476.121	Hydrophilic surface: 95.615

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.