MMsINC Database Search


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MMsINC code: MMs03842898

Type: Neutral
Formula: C₁₆H₁₈N₄O₃

SMILES:

OCC(NC(=O)c1[nH]cnc1)C(=O)N1CCc2c(C1)cccc2

InChI:

InChI=1/C16H18N4O3/c21-9-14(19-15(22)13-7-17-10-18-13)16(23)20-6-5-11-3-1-2-4-12(11)8-20/h1-4,7,10,14,21H,5-6,8-9H2,(H,17,18)(H,19,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5515 kcal/mol

Physical Properties
Molecular Weight: 314.345 g/mol	logS: -2.10396	SlogP: 0.35167	Reactive groups: 0

Topological Properties
Globularity: 0.122774	Sterimol/B1: 2.93187	Sterimol/B2: 2.98	Sterimol/B3: 4.86745
Sterimol/B4: 5.5774	Sterimol/L: 16.1961

Surface and Volume Properties
Accessible surface: 547.89	Positive charged surface: 381.583	Negative charged surface: 166.307	Volume: 292
Hydrophobic surface: 385.999	Hydrophilic surface: 161.891

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.