MMsINC Database Search


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MMsINC code: MMs00916601

Type: Neutral
Formula: C₂₀H₂₀N₂O

SMILES:

O=C(NCCCCc1ccccc1)c1nc2c(cc1)cccc2

InChI:

InChI=1/C20H20N2O/c23-20(19-14-13-17-11-4-5-12-18(17)22-19)21-15-7-6-10-16-8-2-1-3-9-16/h1-5,8-9,11-14H,6-7,10,15H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.557 kcal/mol

Physical Properties
Molecular Weight: 304.393 g/mol	logS: -4.81883	SlogP: 3.98747	Reactive groups: 0

Topological Properties
Globularity: 0.0259359	Sterimol/B1: 3.61718	Sterimol/B2: 3.61827	Sterimol/B3: 4.55766
Sterimol/B4: 4.95715	Sterimol/L: 20.4129

Surface and Volume Properties
Accessible surface: 611.163	Positive charged surface: 369.323	Negative charged surface: 235.885	Volume: 314.5
Hydrophobic surface: 540.393	Hydrophilic surface: 70.77

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.