MMsINC Database Search


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MMsINC code: MMs01267856

Type: Neutral
Formula: C₁₈H₂₂N₂O₂

SMILES:

Oc1ccc(N2CCN(CC2)CC(O)c2ccccc2)cc1

InChI:

InChI=1/C18H22N2O2/c21-17-8-6-16(7-9-17)20-12-10-19(11-13-20)14-18(22)15-4-2-1-3-5-15/h1-9,18,21-22H,10-14H2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.524 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -2.56243	SlogP: 2.3433	Reactive groups: 0

Topological Properties
Globularity: 0.0419628	Sterimol/B1: 2.88276	Sterimol/B2: 3.59194	Sterimol/B3: 3.9533
Sterimol/B4: 4.01188	Sterimol/L: 18.8651

Surface and Volume Properties
Accessible surface: 559.271	Positive charged surface: 370.18	Negative charged surface: 189.091	Volume: 300.25
Hydrophobic surface: 457.302	Hydrophilic surface: 101.969

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01267857
ENAMINE-ZINC02639129