MMsINC Database Search


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MMsINC code: MMs02872847

Type: Neutral
Formula: C₂₂H₂₂N₂O₂

SMILES:

O=C1N(C(=O)CC1c1c2c(n(c1)CCCC)cccc2)c1ccccc1

InChI:

InChI=1/C22H22N2O2/c1-2-3-13-23-15-19(17-11-7-8-12-20(17)23)18-14-21(25)24(22(18)26)16-9-5-4-6-10-16/h4-12,15,18H,2-3,13-14H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7518 kcal/mol

Physical Properties
Molecular Weight: 346.43 g/mol	logS: -4.83109	SlogP: 4.7549	Reactive groups: 0

Topological Properties
Globularity: 0.0836985	Sterimol/B1: 2.34194	Sterimol/B2: 3.6562	Sterimol/B3: 4.14681
Sterimol/B4: 9.9335	Sterimol/L: 16.1773

Surface and Volume Properties
Accessible surface: 629.305	Positive charged surface: 366.158	Negative charged surface: 258.299	Volume: 349
Hydrophobic surface: 531.775	Hydrophilic surface: 97.53

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.