MMsINC Database Search


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MMsINC code: MMs03040769

Type: Neutral
Formula: C₁₈H₂₂N₂O

SMILES:

OC(CN1CCNCC1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C18H22N2O/c21-18(14-20-12-10-19-11-13-20)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-9,18-19,21H,10-14H2/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.028 kcal/mol

Physical Properties
Molecular Weight: 282.387 g/mol	logS: -3.39595	SlogP: 2.3877	Reactive groups: 0

Topological Properties
Globularity: 0.0390002	Sterimol/B1: 3.06096	Sterimol/B2: 3.59447	Sterimol/B3: 3.61054
Sterimol/B4: 4.26186	Sterimol/L: 18.1442

Surface and Volume Properties
Accessible surface: 550.914	Positive charged surface: 361.55	Negative charged surface: 178.293	Volume: 295.25
Hydrophobic surface: 481.249	Hydrophilic surface: 69.665

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

MMs03040770
PUBCHEM-ZINC03680132