MMsINC Database Search


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MMsINC code: MMs00691231

Type: Neutral
Formula: C₂₀H₂₆N₂O

SMILES:

O(CC)c1ccc(cc1)CN1CCN(CC1)c1ccccc1C

InChI:

InChI=1/C20H26N2O/c1-3-23-19-10-8-18(9-11-19)16-21-12-14-22(15-13-21)20-7-5-4-6-17(20)2/h4-11H,3,12-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.046 kcal/mol

Physical Properties
Molecular Weight: 310.441 g/mol	logS: -3.66498	SlogP: 3.98232	Reactive groups: 0

Topological Properties
Globularity: 0.0895716	Sterimol/B1: 2.1411	Sterimol/B2: 4.21324	Sterimol/B3: 4.32288
Sterimol/B4: 6.77571	Sterimol/L: 18.0395

Surface and Volume Properties
Accessible surface: 601.733	Positive charged surface: 428.438	Negative charged surface: 173.295	Volume: 333
Hydrophobic surface: 554.693	Hydrophilic surface: 47.04

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

MMs00691232
CHEMBRIDGE-ZINC01227458