MMsINC Database Search


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MMsINC code: MMs00244965

Type: Neutral
Formula: C₁₈H₂₂N₄O₃

SMILES:

O(C)c1cccc(OC)c1NC(=O)C1CCCN(C1)c1ncccn1

InChI:

InChI=1/C18H22N4O3/c1-24-14-7-3-8-15(25-2)16(14)21-17(23)13-6-4-11-22(12-13)18-19-9-5-10-20-18/h3,5,7-10,13H,4,6,11-12H2,1-2H3,(H,21,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.664 kcal/mol

Physical Properties
Molecular Weight: 342.399 g/mol	logS: -3.22294	SlogP: 2.3489	Reactive groups: 0

Topological Properties
Globularity: 0.0909464	Sterimol/B1: 2.18179	Sterimol/B2: 2.68039	Sterimol/B3: 5.2042
Sterimol/B4: 7.95537	Sterimol/L: 16.0266

Surface and Volume Properties
Accessible surface: 607.885	Positive charged surface: 492.758	Negative charged surface: 115.127	Volume: 329.875
Hydrophobic surface: 538.978	Hydrophilic surface: 68.907

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.