MMsINC Database Search


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MMsINC code: MMs00900257

Type: Neutral
Formula: C₂₁H₂₀N₄O

SMILES:

OCCNc1ncnc2n(cc(c12)-c1ccccc1)-c1ccc(cc1)C

InChI:

InChI=1/C21H20N4O/c1-15-7-9-17(10-8-15)25-13-18(16-5-3-2-4-6-16)19-20(22-11-12-26)23-14-24-21(19)25/h2-10,13-14,26H,11-12H2,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6723 kcal/mol

Physical Properties
Molecular Weight: 344.418 g/mol	logS: -6.33805	SlogP: 3.80012	Reactive groups: 0

Topological Properties
Globularity: 0.0446916	Sterimol/B1: 3.07081	Sterimol/B2: 3.38101	Sterimol/B3: 5.63518
Sterimol/B4: 5.98971	Sterimol/L: 16.885

Surface and Volume Properties
Accessible surface: 609.485	Positive charged surface: 405.33	Negative charged surface: 198.98	Volume: 343.75
Hydrophobic surface: 499.894	Hydrophilic surface: 109.591

Pharmacophoric Properties
Hydrogen bond donors: 2	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.