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MMsINC code: MMs01928467

Type: Neutral
Formula: C₁₇H₂₁N₃O₃

SMILES:

O(C)c1cc2[nH]cc(c2cc1)C(=O)CN1CCC(CC1)C(=O)N

InChI:

InChI=1/C17H21N3O3/c1-23-12-2-3-13-14(9-19-15(13)8-12)16(21)10-20-6-4-11(5-7-20)17(18)22/h2-3,8-9,11,19H,4-7,10H2,1H3,(H2,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4781 kcal/mol

Physical Properties
Molecular Weight: 315.373 g/mol	logS: -2.51538	SlogP: 1.5565	Reactive groups: 0

Topological Properties
Globularity: 0.027392	Sterimol/B1: 2.10587	Sterimol/B2: 3.14043	Sterimol/B3: 3.34362
Sterimol/B4: 6.81616	Sterimol/L: 18.0685

Surface and Volume Properties
Accessible surface: 570.757	Positive charged surface: 406.252	Negative charged surface: 157.965	Volume: 302.375
Hydrophobic surface: 391.265	Hydrophilic surface: 179.492

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01928468
IBS-ZINC05187112