MMsINC Database Search


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MMsINC code: MMs02047753

Type: Neutral
Formula: C₁₇H₂₃N₃O₃

SMILES:

OC1CCN(CC1)C(=O)NC1CC(=O)N(C1)c1ccc(cc1)C

InChI:

InChI=1/C17H23N3O3/c1-12-2-4-14(5-3-12)20-11-13(10-16(20)22)18-17(23)19-8-6-15(21)7-9-19/h2-5,13,15,21H,6-11H2,1H3,(H,18,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2048 kcal/mol

Physical Properties
Molecular Weight: 317.389 g/mol	logS: -2.2433	SlogP: 1.26662	Reactive groups: 0

Topological Properties
Globularity: 0.0635673	Sterimol/B1: 2.80777	Sterimol/B2: 3.25111	Sterimol/B3: 3.95467
Sterimol/B4: 7.39641	Sterimol/L: 16.9981

Surface and Volume Properties
Accessible surface: 581.114	Positive charged surface: 402.106	Negative charged surface: 179.008	Volume: 309.375
Hydrophobic surface: 462.361	Hydrophilic surface: 118.753

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.