MMsINC Database Search


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MMsINC code: MMs02601425

Type: Neutral
Formula: C₂₄H₂₂N₂O₂

SMILES:

O=C1N(C(=O)c2c3c1ccc(NC1CCCCC1)c3ccc2)c1ccccc1

InChI:

InChI=1/C24H22N2O2/c27-23-19-13-7-12-18-21(25-16-8-3-1-4-9-16)15-14-20(22(18)19)24(28)26(23)17-10-5-2-6-11-17/h2,5-7,10-16,25H,1,3-4,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.867 kcal/mol

Physical Properties
Molecular Weight: 370.452 g/mol	logS: -6.90407	SlogP: 5.385	Reactive groups: 0

Topological Properties
Globularity: 0.0446685	Sterimol/B1: 2.66664	Sterimol/B2: 3.59825	Sterimol/B3: 3.62978
Sterimol/B4: 7.51399	Sterimol/L: 18.8986

Surface and Volume Properties
Accessible surface: 626.328	Positive charged surface: 380.505	Negative charged surface: 234.448	Volume: 359.75
Hydrophobic surface: 559.021	Hydrophilic surface: 67.307

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.