MMsINC Database Search


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MMsINC code: MMs02329889

Type: Neutral
Formula: C₁₈H₂₂N₂O

SMILES:

O(C(CN1CCCCC1)c1ccccc1)c1ncccc1

InChI:

InChI=1/C18H22N2O/c1-3-9-16(10-4-1)17(15-20-13-7-2-8-14-20)21-18-11-5-6-12-19-18/h1,3-6,9-12,17H,2,7-8,13-15H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7553 kcal/mol

Physical Properties
Molecular Weight: 282.387 g/mol	logS: -2.90832	SlogP: 3.7831	Reactive groups: 0

Topological Properties
Globularity: 0.192111	Sterimol/B1: 2.097	Sterimol/B2: 3.61056	Sterimol/B3: 4.07758
Sterimol/B4: 9.30049	Sterimol/L: 13.4749

Surface and Volume Properties
Accessible surface: 557.192	Positive charged surface: 394.971	Negative charged surface: 162.222	Volume: 296.125
Hydrophobic surface: 552.826	Hydrophilic surface: 4.366

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs02329890
NCID-ZINC01700049