MMsINC Database Search


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MMsINC code: MMs00623051

Type: Neutral
Formula: C₂₃H₂₄N₂O

SMILES:

O=C(N1CCCCC1)c1c2c(nc(-c3ccc(cc3)C)c1C)cccc2

InChI:

InChI=1/C23H24N2O/c1-16-10-12-18(13-11-16)22-17(2)21(19-8-4-5-9-20(19)24-22)23(26)25-14-6-3-7-15-25/h4-5,8-13H,3,6-7,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.634 kcal/mol

Physical Properties
Molecular Weight: 344.458 g/mol	logS: -5.79728	SlogP: 5.14474	Reactive groups: 0

Topological Properties
Globularity: 0.0932763	Sterimol/B1: 3.50345	Sterimol/B2: 3.80997	Sterimol/B3: 4.7246
Sterimol/B4: 8.13214	Sterimol/L: 16.2896

Surface and Volume Properties
Accessible surface: 605.552	Positive charged surface: 378.469	Negative charged surface: 220.468	Volume: 351.75
Hydrophobic surface: 563.27	Hydrophilic surface: 42.282

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.