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MMsINC code: MMs03187374

Type: Neutral
Formula: C₁₈H₂₂N₂O

SMILES:

O(CCN1CCNCC1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C18H22N2O/c1-2-4-16(5-3-1)17-6-8-18(9-7-17)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)=103.422 kcal/mol

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

Topological Properties
Globularity: 0.0603745	Sterimol/B1: 3.56835	Sterimol/B2: 3.68251	Sterimol/B3: 3.72284
Sterimol/B4: 4.44133	Sterimol/L: 17.7986

Surface and Volume Properties
Accessible surface: 555.615	Positive charged surface: 390.932	Negative charged surface: 155.734	Volume: 296.125
Hydrophobic surface: 518.627	Hydrophilic surface: 36.988

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

MMs03187375
PUBCHEM-ZINC04978587