MMsINC Database Search


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MMsINC code: MMs02928837

Type: Neutral
Formula: C₁₈H₂₄N₄O₂

SMILES:

O=C(NCC(C)C)c1nn(cc1NC(=O)c1ccc(cc1)C)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5951 kcal/mol

Physical Properties
Molecular Weight: 328.416 g/mol	logS: -3.51585	SlogP: 3.11592	Reactive groups: 0

Topological Properties
Globularity: 0.0245537	Sterimol/B1: 2.42169	Sterimol/B2: 2.50821	Sterimol/B3: 4.18127
Sterimol/B4: 10.3907	Sterimol/L: 17.6448

Surface and Volume Properties
Accessible surface: 641.034	Positive charged surface: 429.191	Negative charged surface: 211.843	Volume: 332.375
Hydrophobic surface: 479.4	Hydrophilic surface: 161.634

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.