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MMsINC code: MMs01006555

Type: Neutral
Formula: C₂₂H₂₅N₃O₃

SMILES:

O1N=C(CC1C(=O)N1CCN(CC1)Cc1ccccc1)c1cc(OC)ccc1

InChI:

InChI=1/C22H25N3O3/c1-27-19-9-5-8-18(14-19)20-15-21(28-23-20)22(26)25-12-10-24(11-13-25)16-17-6-3-2-4-7-17/h2-9,14,21H,10-13,15-16H2,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.625 kcal/mol

Physical Properties
Molecular Weight: 379.46 g/mol	logS: -3.87969	SlogP: 2.799	Reactive groups: 0

Topological Properties
Globularity: 0.0440601	Sterimol/B1: 3.52955	Sterimol/B2: 3.67995	Sterimol/B3: 4.3853
Sterimol/B4: 7.35617	Sterimol/L: 19.7648

Surface and Volume Properties
Accessible surface: 670.062	Positive charged surface: 447.913	Negative charged surface: 222.149	Volume: 372.75
Hydrophobic surface: 568.381	Hydrophilic surface: 101.681

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01006556
CHEMDIV-ZINC06738267