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MMsINC code: MMs01191264

Type: Neutral
Formula: C₁₆H₂₁N₃O₃

SMILES:

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

InChI:

InChI=1/C16H21N3O3/c1-10(2)9-19-14-5-4-12(16(21)22)8-13(14)18-15(19)6-7-17-11(3)20/h4-5,8,10H,6-7,9H2,1-3H3,(H,17,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9774 kcal/mol

Physical Properties
Molecular Weight: 303.362 g/mol	logS: -2.44552	SlogP: 2.33547	Reactive groups: 0

Topological Properties
Globularity: 0.068413	Sterimol/B1: 2.18243	Sterimol/B2: 3.22232	Sterimol/B3: 3.84208
Sterimol/B4: 8.134	Sterimol/L: 17.0605

Surface and Volume Properties
Accessible surface: 558.764	Positive charged surface: 362.251	Negative charged surface: 196.512	Volume: 295.75
Hydrophobic surface: 343.614	Hydrophilic surface: 215.15

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

MMs01191265
COMGENEX-ZINC06711144