MMsINC Database Search


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MMsINC code: MMs00819726

Type: Neutral
Formula: C₁₈H₂₂N₂O

SMILES:

O(CCN1CCNCC1)c1ccccc1-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.431 kcal/mol

Physical Properties
Molecular Weight: 282.387 g/mol	logS: -3.67531	SlogP: 2.6376	Reactive groups: 0

Topological Properties
Globularity: 0.18127	Sterimol/B1: 2.51883	Sterimol/B2: 3.52495	Sterimol/B3: 4.42314
Sterimol/B4: 9.24501	Sterimol/L: 13.3009

Surface and Volume Properties
Accessible surface: 543.644	Positive charged surface: 401.448	Negative charged surface: 138.795	Volume: 299.125
Hydrophobic surface: 511.444	Hydrophilic surface: 32.2

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

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Ions/Tautomers related molecules

MMs00819727
CHEMBRIDGE-ZINC04985865