MMsINC Database Search


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MMsINC code: MMs02282530

Type: Neutral
Formula: C₁₈H₂₆N₂O₂

SMILES:

O1CCN(CC1)CC1N2CCC(CC2)C1(O)c1ccccc1

InChI:

InChI=1/C18H26N2O2/c21-18(15-4-2-1-3-5-15)16-6-8-20(9-7-16)17(18)14-19-10-12-22-13-11-19/h1-5,16-17,21H,6-14H2/t17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=220.908 kcal/mol

Physical Properties
Molecular Weight: 302.418 g/mol	logS: -2.02071	SlogP: 1.6121	Reactive groups: 0

Topological Properties
Globularity: 0.226206	Sterimol/B1: 2.47468	Sterimol/B2: 2.96709	Sterimol/B3: 4.68386
Sterimol/B4: 8.94717	Sterimol/L: 11.4153

Surface and Volume Properties
Accessible surface: 503.139	Positive charged surface: 399.103	Negative charged surface: 104.035	Volume: 299.375
Hydrophobic surface: 454.211	Hydrophilic surface: 48.928

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02282531
NCID-ZINC01640523