MMsINC Database Search


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MMsINC code: MMs00338741

Type: Neutral
Formula: C₁₈H₂₄N₄O₂

SMILES:

O=C(Nc1ccc(cc1)CCCC)C(=O)NCCCn1ccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2627 kcal/mol

Physical Properties
Molecular Weight: 328.416 g/mol	logS: -4.27346	SlogP: 2.63707	Reactive groups: 0

Topological Properties
Globularity: 0.0262477	Sterimol/B1: 2.32224	Sterimol/B2: 2.67622	Sterimol/B3: 4.46281
Sterimol/B4: 6.92541	Sterimol/L: 21.4503

Surface and Volume Properties
Accessible surface: 663.993	Positive charged surface: 477.36	Negative charged surface: 186.633	Volume: 334.875
Hydrophobic surface: 500.333	Hydrophilic surface: 163.66

Pharmacophoric Properties
Hydrogen bond donors: 2	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.