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MMsINC code: MMs01185344

Type: Neutral
Formula: C₁₇H₂₂N₄O₃

SMILES:

OC(=O)c1cc2nc(n(c2cc1)C1CC1)C(NC(=O)NC(C)C)C

InChI:

InChI=1/C17H22N4O3/c1-9(2)18-17(24)19-10(3)15-20-13-8-11(16(22)23)4-7-14(13)21(15)12-5-6-12/h4,7-10,12H,5-6H2,1-3H3,(H,22,23)(H2,18,19,24)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.0181 kcal/mol

Physical Properties
Molecular Weight: 330.388 g/mol	logS: -3.02117	SlogP: 3.029	Reactive groups: 1

Topological Properties
Globularity: 0.082381	Sterimol/B1: 3.87588	Sterimol/B2: 3.93627	Sterimol/B3: 4.25559
Sterimol/B4: 7.56637	Sterimol/L: 17.4807

Surface and Volume Properties
Accessible surface: 599.792	Positive charged surface: 392.215	Negative charged surface: 207.578	Volume: 319.5
Hydrophobic surface: 345.346	Hydrophilic surface: 254.446

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

MMs01185345
COMGENEX-ZINC06690096