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MMsINC code: MMs01185827

Type: Neutral
Formula: C₁₆H₂₁N₃O₃

SMILES:

OC(=O)c1cc2nc(n(c2cc1)CC)CCNC(=O)CCC

InChI:

InChI=1/C16H21N3O3/c1-3-5-15(20)17-9-8-14-18-12-10-11(16(21)22)6-7-13(12)19(14)4-2/h6-7,10H,3-5,8-9H2,1-2H3,(H,17,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.3889 kcal/mol

Physical Properties
Molecular Weight: 303.362 g/mol	logS: -2.75897	SlogP: 2.47957	Reactive groups: 0

Topological Properties
Globularity: 0.0439876	Sterimol/B1: 2.65198	Sterimol/B2: 4.14767	Sterimol/B3: 4.16037
Sterimol/B4: 5.68388	Sterimol/L: 19.3914

Surface and Volume Properties
Accessible surface: 574.221	Positive charged surface: 382.279	Negative charged surface: 191.942	Volume: 297.375
Hydrophobic surface: 363.466	Hydrophilic surface: 210.755

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

MMs01185828
COMGENEX-ZINC06690443