MMsINC Database Search


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MMsINC code: MMs01973039

Type: Neutral
Formula: C₂₂H₂₄N₂O

SMILES:

Oc1c2ncccc2c(cc1)CN1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C22H24N2O/c25-21-9-8-19(20-7-4-12-23-22(20)21)16-24-13-10-18(11-14-24)15-17-5-2-1-3-6-17/h1-9,12,18,25H,10-11,13-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.565 kcal/mol

Physical Properties
Molecular Weight: 332.447 g/mol	logS: -4.25445	SlogP: 4.66147	Reactive groups: 0

Topological Properties
Globularity: 0.124882	Sterimol/B1: 2.8776	Sterimol/B2: 4.12703	Sterimol/B3: 4.60769
Sterimol/B4: 6.69305	Sterimol/L: 16.1235

Surface and Volume Properties
Accessible surface: 596.641	Positive charged surface: 410.817	Negative charged surface: 182.355	Volume: 343.5
Hydrophobic surface: 522.728	Hydrophilic surface: 73.913

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01973040
IFLAB-ZINC00075124