MMsINC Database Search


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MMsINC code: MMs00422608

Type: Neutral
Formula: C₁₈H₂₂N₄O₂

SMILES:

O=C(NCCCNC(=O)c1nccnc1)c1ccc(cc1)C(C)C

InChI:

InChI=1/C18H22N4O2/c1-13(2)14-4-6-15(7-5-14)17(23)21-8-3-9-22-18(24)16-12-19-10-11-20-16/h4-7,10-13H,3,8-9H2,1-2H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4101 kcal/mol

Physical Properties
Molecular Weight: 326.4 g/mol	logS: -2.81425	SlogP: 2.1499	Reactive groups: 0

Topological Properties
Globularity: 0.0166095	Sterimol/B1: 2.37433	Sterimol/B2: 3.50721	Sterimol/B3: 4.87362
Sterimol/B4: 6.376	Sterimol/L: 20.2856

Surface and Volume Properties
Accessible surface: 628.76	Positive charged surface: 452.821	Negative charged surface: 175.939	Volume: 325.75
Hydrophobic surface: 464.112	Hydrophilic surface: 164.648

Pharmacophoric Properties
Hydrogen bond donors: 2	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.