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MMsINC code: MMs01673796

Type: Neutral
Formula: C₂₀H₂₅N₃O₂

SMILES:

O(C)c1ccc(cc1)C(N1CCCCC1)CNC(=O)c1ccncc1

InChI:

InChI=1/C20H25N3O2/c1-25-18-7-5-16(6-8-18)19(23-13-3-2-4-14-23)15-22-20(24)17-9-11-21-12-10-17/h5-12,19H,2-4,13-15H2,1H3,(H,22,24)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6012 kcal/mol

Physical Properties
Molecular Weight: 339.439 g/mol	logS: -2.74319	SlogP: 3.1427	Reactive groups: 0

Topological Properties
Globularity: 0.111534	Sterimol/B1: 2.54666	Sterimol/B2: 2.7206	Sterimol/B3: 4.58816
Sterimol/B4: 10.8835	Sterimol/L: 16.0299

Surface and Volume Properties
Accessible surface: 608.822	Positive charged surface: 467.083	Negative charged surface: 141.74	Volume: 343.125
Hydrophobic surface: 543.31	Hydrophilic surface: 65.512

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs01673797
ENAMINE-ZINC06559030