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MMsINC code: MMs02881674

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

O(CC=C)c1cc(ccc1)CNCc1ccncc1

InChI:

InChI=1/C16H18N2O/c1-2-10-19-16-5-3-4-15(11-16)13-18-12-14-6-8-17-9-7-14/h2-9,11,18H,1,10,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.817 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -2.18175	SlogP: 3.469	Reactive groups: 0

Topological Properties
Globularity: 0.072454	Sterimol/B1: 2.89667	Sterimol/B2: 3.26049	Sterimol/B3: 4.28453
Sterimol/B4: 6.84518	Sterimol/L: 16.3197

Surface and Volume Properties
Accessible surface: 543.296	Positive charged surface: 370.173	Negative charged surface: 173.123	Volume: 271.75
Hydrophobic surface: 435.114	Hydrophilic surface: 108.182

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

MMs02881675
PUBCHEM-ZINC02178170