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MMsINC code: MMs01901270

Type: Neutral
Formula: C₁₈H₂₅N₃O₂

SMILES:

OCCN1CCN(CC1)CC(=O)c1c2c([nH]c1C)cc(cc2)C

InChI:

InChI=1/C18H25N3O2/c1-13-3-4-15-16(11-13)19-14(2)18(15)17(23)12-21-7-5-20(6-8-21)9-10-22/h3-4,11,19,22H,5-10,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.549 kcal/mol

Physical Properties
Molecular Weight: 315.417 g/mol	logS: -2.50908	SlogP: 1.57734	Reactive groups: 0

Topological Properties
Globularity: 0.0477597	Sterimol/B1: 2.39208	Sterimol/B2: 3.0133	Sterimol/B3: 3.76457
Sterimol/B4: 8.45321	Sterimol/L: 17.7228

Surface and Volume Properties
Accessible surface: 595.018	Positive charged surface: 433.261	Negative charged surface: 157.196	Volume: 320.25
Hydrophobic surface: 491.608	Hydrophilic surface: 103.41

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

MMs01901271
IBS-ZINC04844436