MMsINC Database Search


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MMsINC code: MMs03110111

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

O(C)c1cc(ccc1)-c1cncnc1NCc1ccccc1

InChI:

InChI=1/C18H17N3O/c1-22-16-9-5-8-15(10-16)17-12-19-13-21-18(17)20-11-14-6-3-2-4-7-14/h2-10,12-13H,11H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6435 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -4.64012	SlogP: 4.0307	Reactive groups: 0

Topological Properties
Globularity: 0.114368	Sterimol/B1: 2.67608	Sterimol/B2: 3.1189	Sterimol/B3: 4.40115
Sterimol/B4: 9.40001	Sterimol/L: 13.8693

Surface and Volume Properties
Accessible surface: 554.391	Positive charged surface: 385.436	Negative charged surface: 164.277	Volume: 294.625
Hydrophobic surface: 472.272	Hydrophilic surface: 82.119

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.