MMsINC Database Search


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MMsINC code: MMs00751815

Type: Neutral
Formula: C₁₈H₂₄N₂O₂

SMILES:

O(Cc1ccccc1)c1ccc(OCCCNCCN)cc1

InChI:

InChI=1/C18H24N2O2/c19-11-13-20-12-4-14-21-17-7-9-18(10-8-17)22-15-16-5-2-1-3-6-16/h1-3,5-10,20H,4,11-15,19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7064 kcal/mol

Physical Properties
Molecular Weight: 300.402 g/mol	logS: -2.91361	SlogP: 2.8492	Reactive groups: 0

Topological Properties
Globularity: 0.0220084	Sterimol/B1: 2.74806	Sterimol/B2: 3.6134	Sterimol/B3: 3.617
Sterimol/B4: 5.83244	Sterimol/L: 22.8405

Surface and Volume Properties
Accessible surface: 641.178	Positive charged surface: 447.892	Negative charged surface: 193.286	Volume: 316.5
Hydrophobic surface: 538.98	Hydrophilic surface: 102.198

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00751816
CHEMBRIDGE-ZINC03003944