MMsINC Database Search


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MMsINC code: MMs02639512

Type: Neutral
Formula: C₁₈H₂₂N₂O₂

SMILES:

O(C)c1ccccc1N1CCN(CC1)Cc1cc(O)ccc1

InChI:

InChI=1/C18H22N2O2/c1-22-18-8-3-2-7-17(18)20-11-9-19(10-12-20)14-15-5-4-6-16(21)13-15/h2-8,13,21H,9-12,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.998 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -2.81535	SlogP: 2.9894	Reactive groups: 0

Topological Properties
Globularity: 0.105003	Sterimol/B1: 2.55326	Sterimol/B2: 3.80947	Sterimol/B3: 4.70318
Sterimol/B4: 7.35978	Sterimol/L: 15.7439

Surface and Volume Properties
Accessible surface: 566.106	Positive charged surface: 420.84	Negative charged surface: 145.266	Volume: 300.875
Hydrophobic surface: 491.654	Hydrophilic surface: 74.452

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02639513
PUBCHEM-ZINC00207408