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MMsINC code: MMs01125451

Type: Neutral
Formula: C₂₁H₂₅N₃O₃

SMILES:

O1c2cc(ccc2OC1)CN1CCN(CC1)C(=O)C(N)Cc1ccccc1

InChI:

InChI=1/C21H25N3O3/c22-18(12-16-4-2-1-3-5-16)21(25)24-10-8-23(9-11-24)14-17-6-7-19-20(13-17)27-15-26-19/h1-7,13,18H,8-12,14-15,22H2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.445 kcal/mol

Physical Properties
Molecular Weight: 367.449 g/mol	logS: -2.94758	SlogP: 1.89587	Reactive groups: 0

Topological Properties
Globularity: 0.0555908	Sterimol/B1: 2.50182	Sterimol/B2: 3.54567	Sterimol/B3: 3.62207
Sterimol/B4: 8.65082	Sterimol/L: 18.2248

Surface and Volume Properties
Accessible surface: 633.696	Positive charged surface: 431.142	Negative charged surface: 202.554	Volume: 360.25
Hydrophobic surface: 500.023	Hydrophilic surface: 133.673

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs01125452
COMGENEX-ZINC00734222