MMsINC Database Search


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MMsINC code: MMs00398002

Type: Neutral
Formula: C₁₇H₂₁N₃O₃

SMILES:

o1cccc1CNCC(=O)Nc1ccccc1N1CCOCC1

InChI:

InChI=1/C17H21N3O3/c21-17(13-18-12-14-4-3-9-23-14)19-15-5-1-2-6-16(15)20-7-10-22-11-8-20/h1-6,9,18H,7-8,10-13H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.985 kcal/mol

Physical Properties
Molecular Weight: 315.373 g/mol	logS: -3.09227	SlogP: 2.1109	Reactive groups: 0

Topological Properties
Globularity: 0.0583785	Sterimol/B1: 2.52045	Sterimol/B2: 3.56956	Sterimol/B3: 3.62265
Sterimol/B4: 7.9815	Sterimol/L: 16.6712

Surface and Volume Properties
Accessible surface: 591.388	Positive charged surface: 405.275	Negative charged surface: 186.113	Volume: 307.625
Hydrophobic surface: 499.96	Hydrophilic surface: 91.428

Pharmacophoric Properties
Hydrogen bond donors: 2	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.