MMsINC Database Search


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MMsINC code: MMs02302549

Type: Neutral
Formula: C₂₂H₂₆N₂O

SMILES:

OCCNCCNC(Cc1ccccc1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C22H26N2O/c25-16-15-23-13-14-24-22(17-18-7-2-1-3-8-18)21-12-6-10-19-9-4-5-11-20(19)21/h1-12,22-25H,13-17H2/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5348 kcal/mol

Physical Properties
Molecular Weight: 334.463 g/mol	logS: -4.39703	SlogP: 3.39057	Reactive groups: 0

Topological Properties
Globularity: 0.115032	Sterimol/B1: 2.50357	Sterimol/B2: 3.48834	Sterimol/B3: 5.07722
Sterimol/B4: 9.29062	Sterimol/L: 16.6461

Surface and Volume Properties
Accessible surface: 622.863	Positive charged surface: 417.957	Negative charged surface: 199.145	Volume: 351.75
Hydrophobic surface: 548.318	Hydrophilic surface: 74.545

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02302550
NCID-ZINC01666342