MMsINC Database Search


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MMsINC code: MMs00851866

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

O=C1N2C(c3c(CC2)cccc3)C(c2c1cccc2)C(=O)N(CC)CC

InChI:

InChI=1/C22H24N2O2/c1-3-23(4-2)22(26)19-17-11-7-8-12-18(17)21(25)24-14-13-15-9-5-6-10-16(15)20(19)24/h5-12,19-20H,3-4,13-14H2,1-2H3/t19-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.371 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -4.15622	SlogP: 3.48727	Reactive groups: 0

Topological Properties
Globularity: 0.307639	Sterimol/B1: 3.21794	Sterimol/B2: 5.0694	Sterimol/B3: 5.53289
Sterimol/B4: 6.6132	Sterimol/L: 12.6801

Surface and Volume Properties
Accessible surface: 551.973	Positive charged surface: 353.161	Negative charged surface: 198.811	Volume: 342.25
Hydrophobic surface: 476.783	Hydrophilic surface: 75.19

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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: no related molecules available.