MMsINC Database Search


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MMsINC code: MMs02612569

Type: Neutral
Formula: C₁₈H₁₈N₄O

SMILES:

O(C(Cc1nccnc1)c1ccccc1)c1nc(cc(n1)C)C

InChI:

InChI=1/C18H18N4O/c1-13-10-14(2)22-18(21-13)23-17(15-6-4-3-5-7-15)11-16-12-19-8-9-20-16/h3-10,12,17H,11H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8819 kcal/mol

Physical Properties
Molecular Weight: 306.369 g/mol	logS: -2.80055	SlogP: 3.34171	Reactive groups: 0

Topological Properties
Globularity: 0.304499	Sterimol/B1: 2.09959	Sterimol/B2: 3.75059	Sterimol/B3: 6.92114
Sterimol/B4: 9.27921	Sterimol/L: 12.176

Surface and Volume Properties
Accessible surface: 580.338	Positive charged surface: 405.58	Negative charged surface: 174.757	Volume: 306
Hydrophobic surface: 541.513	Hydrophilic surface: 38.825

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.