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MMsINC code: MMs01929442

Type: Neutral
Formula: C₁₇H₂₃N₃O₂

SMILES:

O(C)c1cc2[nH]c(cc2cc1)C(=O)NCC1N(CCC1)CC

InChI:

InChI=1/C17H23N3O2/c1-3-20-8-4-5-13(20)11-18-17(21)16-9-12-6-7-14(22-2)10-15(12)19-16/h6-7,9-10,13,19H,3-5,8,11H2,1-2H3,(H,18,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4873 kcal/mol

Physical Properties
Molecular Weight: 301.39 g/mol	logS: -2.80169	SlogP: 2.3906	Reactive groups: 0

Topological Properties
Globularity: 0.0217649	Sterimol/B1: 2.54954	Sterimol/B2: 2.96532	Sterimol/B3: 3.59479
Sterimol/B4: 5.99023	Sterimol/L: 18.6091

Surface and Volume Properties
Accessible surface: 578.29	Positive charged surface: 410.366	Negative charged surface: 161.742	Volume: 303.375
Hydrophobic surface: 478.641	Hydrophilic surface: 99.649

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

MMs01929443
IBS-ZINC05204967