MMsINC Database Search


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MMsINC code: MMs01928760

Type: Neutral
Formula: C₁₇H₂₁N₃O₂

SMILES:

o1c2c(nc(nc2NCCCOCC)CC)c2c1cccc2

InChI:

InChI=1/C17H21N3O2/c1-3-14-19-15-12-8-5-6-9-13(12)22-16(15)17(20-14)18-10-7-11-21-4-2/h5-6,8-9H,3-4,7,10-11H2,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0371 kcal/mol

Physical Properties
Molecular Weight: 299.374 g/mol	logS: -4.52195	SlogP: 3.77687	Reactive groups: 0

Topological Properties
Globularity: 0.0190303	Sterimol/B1: 2.05154	Sterimol/B2: 2.56729	Sterimol/B3: 3.42424
Sterimol/B4: 9.92652	Sterimol/L: 19.0941

Surface and Volume Properties
Accessible surface: 615.789	Positive charged surface: 446.049	Negative charged surface: 163.77	Volume: 302.75
Hydrophobic surface: 496.91	Hydrophilic surface: 118.879

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.