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MMsINC code: MMs01191285

Type: Neutral
Formula: C₁₆H₂₂N₄O₃

SMILES:

OC(=O)c1cc2nc(n(c2cc1)CC)C(NC(=O)NCCC)C

InChI:

InChI=1/C16H22N4O3/c1-4-8-17-16(23)18-10(3)14-19-12-9-11(15(21)22)6-7-13(12)20(14)5-2/h6-7,9-10H,4-5,8H2,1-3H3,(H,21,22)(H2,17,18,23)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.47491 kcal/mol

Physical Properties
Molecular Weight: 318.377 g/mol	logS: -2.67056	SlogP: 2.8865	Reactive groups: 1

Topological Properties
Globularity: 0.0821331	Sterimol/B1: 2.93654	Sterimol/B2: 4.34583	Sterimol/B3: 5.48939
Sterimol/B4: 6.42585	Sterimol/L: 18.3564

Surface and Volume Properties
Accessible surface: 593.657	Positive charged surface: 398.287	Negative charged surface: 195.37	Volume: 307.875
Hydrophobic surface: 359.55	Hydrophilic surface: 234.107

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs01191286
COMGENEX-ZINC06711176