MMsINC Database Search


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MMsINC code: MMs01851159

Type: Neutral
Formula: C₂₂H₂₂N₂O

SMILES:

O=C(N1CCC(CC1)Cc1ccccc1)c1nc2c(cc1)cccc2

InChI:

InChI=1/C22H22N2O/c25-22(21-11-10-19-8-4-5-9-20(19)23-21)24-14-12-18(13-15-24)16-17-6-2-1-3-7-17/h1-11,18H,12-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.473 kcal/mol

Physical Properties
Molecular Weight: 330.431 g/mol	logS: -4.93801	SlogP: 4.32967	Reactive groups: 0

Topological Properties
Globularity: 0.0645959	Sterimol/B1: 2.48257	Sterimol/B2: 3.36925	Sterimol/B3: 3.44066
Sterimol/B4: 8.51347	Sterimol/L: 15.705

Surface and Volume Properties
Accessible surface: 594.119	Positive charged surface: 363.673	Negative charged surface: 224.758	Volume: 336.375
Hydrophobic surface: 544.025	Hydrophilic surface: 50.094

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.