MMsINC Database Search


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MMsINC code: MMs01059918

Type: Neutral
Formula: C₂₂H₂₆N₂O

SMILES:

O=C(NCCCc1ccccc1)c1cc2c(n(CC)c(C)c2C)cc1

InChI:

InChI=1/C22H26N2O/c1-4-24-17(3)16(2)20-15-19(12-13-21(20)24)22(25)23-14-8-11-18-9-6-5-7-10-18/h5-7,9-10,12-13,15H,4,8,11,14H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7201 kcal/mol

Physical Properties
Molecular Weight: 334.463 g/mol	logS: -4.54713	SlogP: 4.90701	Reactive groups: 0

Topological Properties
Globularity: 0.0280193	Sterimol/B1: 2.50752	Sterimol/B2: 2.83123	Sterimol/B3: 4.54872
Sterimol/B4: 7.70435	Sterimol/L: 19.7101

Surface and Volume Properties
Accessible surface: 657.633	Positive charged surface: 410.092	Negative charged surface: 241.571	Volume: 358.125
Hydrophobic surface: 585.577	Hydrophilic surface: 72.056

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