MMsINC Database Search


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MMsINC code: MMs01799886

Type: Neutral
Formula: C₁₈H₂₄N₄O₂

SMILES:

o1nc(nc1CCCC(=O)N1CCN(CC1)C)-c1ccc(cc1)C

InChI:

InChI=1/C18H24N4O2/c1-14-6-8-15(9-7-14)18-19-16(24-20-18)4-3-5-17(23)22-12-10-21(2)11-13-22/h6-9H,3-5,10-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6948 kcal/mol

Physical Properties
Molecular Weight: 328.416 g/mol	logS: -3.88968	SlogP: 2.14169	Reactive groups: 0

Topological Properties
Globularity: 0.0312616	Sterimol/B1: 2.8869	Sterimol/B2: 3.42464	Sterimol/B3: 3.48899
Sterimol/B4: 5.10947	Sterimol/L: 21.5781

Surface and Volume Properties
Accessible surface: 630.824	Positive charged surface: 462.18	Negative charged surface: 168.645	Volume: 327.625
Hydrophobic surface: 548.264	Hydrophilic surface: 82.56

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01799887
IBS-ZINC02199155