MMsINC Database Search


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MMsINC code: MMs01188372

Type: Neutral
Formula: C₁₇H₂₂N₄O₃

SMILES:

OC(=O)c1cc2nc(n(c2cc1)CC1CC1)CNC(=O)NC(C)C

InChI:

InChI=1/C17H22N4O3/c1-10(2)19-17(24)18-8-15-20-13-7-12(16(22)23)5-6-14(13)21(15)9-11-3-4-11/h5-7,10-11H,3-4,8-9H2,1-2H3,(H,22,23)(H2,18,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.332 kcal/mol

Physical Properties
Molecular Weight: 330.388 g/mol	logS: -2.77029	SlogP: 2.8849	Reactive groups: 1

Topological Properties
Globularity: 0.0699157	Sterimol/B1: 3.09382	Sterimol/B2: 3.71158	Sterimol/B3: 3.80155
Sterimol/B4: 7.78225	Sterimol/L: 17.7943

Surface and Volume Properties
Accessible surface: 608.426	Positive charged surface: 398.21	Negative charged surface: 210.216	Volume: 320.125
Hydrophobic surface: 348.46	Hydrophilic surface: 259.966

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01188373
COMGENEX-ZINC06696590