MMsINC Database Search


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MMsINC code: MMs00709181

Type: Neutral
Formula: C₁₇H₂₁N₃O₃

SMILES:

o1cccc1C1CC(=O)c2c(nc(nc2)NCCCOCC)C1

InChI:

InChI=1/C17H21N3O3/c1-2-22-7-4-6-18-17-19-11-13-14(20-17)9-12(10-15(13)21)16-5-3-8-23-16/h3,5,8,11-12H,2,4,6-7,9-10H2,1H3,(H,18,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.4546 kcal/mol

Physical Properties
Molecular Weight: 315.373 g/mol	logS: -3.33668	SlogP: 2.82077	Reactive groups: 0

Topological Properties
Globularity: 0.020198	Sterimol/B1: 2.7254	Sterimol/B2: 3.178	Sterimol/B3: 3.61142
Sterimol/B4: 6.37784	Sterimol/L: 21.1106

Surface and Volume Properties
Accessible surface: 613.746	Positive charged surface: 437.537	Negative charged surface: 176.209	Volume: 308.875
Hydrophobic surface: 484.269	Hydrophilic surface: 129.477

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.