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MMsINC code: MMs01005133

Type: Neutral
Formula: C₂₃H₂₅N₃O₃

SMILES:

O(C)c1cc(N2CCN(CC2)CC(=O)c2cc3n(ccc3cc2)C(=O)C)ccc1

InChI:

InChI=1/C23H25N3O3/c1-17(27)26-9-8-18-6-7-19(14-22(18)26)23(28)16-24-10-12-25(13-11-24)20-4-3-5-21(15-20)29-2/h3-9,14-15H,10-13,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=193.826 kcal/mol

Physical Properties
Molecular Weight: 391.471 g/mol	logS: -4.08723	SlogP: 3.3149	Reactive groups: 0

Topological Properties
Globularity: 0.0256896	Sterimol/B1: 2.48911	Sterimol/B2: 2.97632	Sterimol/B3: 3.8634
Sterimol/B4: 7.58569	Sterimol/L: 20.7522

Surface and Volume Properties
Accessible surface: 676	Positive charged surface: 448.002	Negative charged surface: 222.985	Volume: 382
Hydrophobic surface: 573.849	Hydrophilic surface: 102.151

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01005134
CHEMDIV-ZINC06737049