MMsINC Database Search


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MMsINC code: MMs00422632

Type: Neutral
Formula: C₁₇H₂₀N₄O₃

SMILES:

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

InChI:

InChI=1/C17H20N4O3/c1-13-3-5-14(6-4-13)24-12-16(22)20-7-2-8-21-17(23)15-11-18-9-10-19-15/h3-6,9-11H,2,7-8,12H2,1H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8262 kcal/mol

Physical Properties
Molecular Weight: 328.372 g/mol	logS: -1.86063	SlogP: 1.10012	Reactive groups: 0

Topological Properties
Globularity: 0.00495994	Sterimol/B1: 2.37845	Sterimol/B2: 2.51224	Sterimol/B3: 3.45573
Sterimol/B4: 5.34699	Sterimol/L: 22.6877

Surface and Volume Properties
Accessible surface: 646.208	Positive charged surface: 462.62	Negative charged surface: 183.588	Volume: 315.625
Hydrophobic surface: 502.487	Hydrophilic surface: 143.721

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.