MMsINC Database Search


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MMsINC code: MMs01884765

Type: Neutral
Formula: C₁₇H₁₈N₄O

SMILES:

O(CCCNc1nc(nc2c1cccc2)-c1ccncc1)C

InChI:

InChI=1/C17H18N4O/c1-22-12-4-9-19-17-14-5-2-3-6-15(14)20-16(21-17)13-7-10-18-11-8-13/h2-3,5-8,10-11H,4,9,12H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9481 kcal/mol

Physical Properties
Molecular Weight: 294.358 g/mol	logS: -4.01407	SlogP: 3.1402	Reactive groups: 0

Topological Properties
Globularity: 0.0119272	Sterimol/B1: 2.37547	Sterimol/B2: 2.37627	Sterimol/B3: 6.05832
Sterimol/B4: 7.38293	Sterimol/L: 15.8039

Surface and Volume Properties
Accessible surface: 567.297	Positive charged surface: 412.432	Negative charged surface: 143.794	Volume: 295.125
Hydrophobic surface: 499.124	Hydrophilic surface: 68.173

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.