MMsINC Database Search


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MMsINC code: MMs02360681

Type: Neutral
Formula: C₁₇H₂₀N₄O₃

SMILES:

O=C1NC(=NC(C)=C1CCCNC(=O)c1ccc(cc1)C(=O)C)N

InChI:

InChI=1/C17H20N4O3/c1-10-14(16(24)21-17(18)20-10)4-3-9-19-15(23)13-7-5-12(6-8-13)11(2)22/h5-8H,3-4,9H2,1-2H3,(H,19,23)(H3,18,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.1953 kcal/mol

Physical Properties
Molecular Weight: 328.372 g/mol	logS: -3.26599	SlogP: 1.1177	Reactive groups: 0

Topological Properties
Globularity: 0.0486953	Sterimol/B1: 2.36387	Sterimol/B2: 3.82985	Sterimol/B3: 5.23305
Sterimol/B4: 6.39753	Sterimol/L: 18.7999

Surface and Volume Properties
Accessible surface: 595.868	Positive charged surface: 376.19	Negative charged surface: 219.678	Volume: 309.25
Hydrophobic surface: 355.643	Hydrophilic surface: 240.225

Pharmacophoric Properties
Hydrogen bond donors: 3	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.