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MMsINC code: MMs01682811

Type: Neutral
Formula: C₂₂H₂₆N₂O

SMILES:

O(CC#C)c1ccccc1CNC1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C22H26N2O/c1-2-16-25-22-11-7-6-10-20(22)17-23-21-12-14-24(15-13-21)18-19-8-4-3-5-9-19/h1,3-11,21,23H,12-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0715 kcal/mol

Physical Properties
Molecular Weight: 334.463 g/mol	logS: -4.31258	SlogP: 3.98561	Reactive groups: 0

Topological Properties
Globularity: 0.0604133	Sterimol/B1: 2.12784	Sterimol/B2: 3.53734	Sterimol/B3: 3.67611
Sterimol/B4: 9.25159	Sterimol/L: 17.1289

Surface and Volume Properties
Accessible surface: 649.511	Positive charged surface: 410.733	Negative charged surface: 238.778	Volume: 357.75
Hydrophobic surface: 600.41	Hydrophilic surface: 49.101

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

MMs01682812
ENAMINE-ZINC06600496