MMsINC Database Search


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MMsINC code: MMs03837099

Type: Neutral
Formula: C₂₀H₂₀N₂O

SMILES:

O(Cc1ccccc1)c1ccccc1CNCc1ccncc1

InChI:

InChI=1/C20H20N2O/c1-2-6-18(7-3-1)16-23-20-9-5-4-8-19(20)15-22-14-17-10-12-21-13-11-17/h1-13,22H,14-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1822 kcal/mol

Physical Properties
Molecular Weight: 304.393 g/mol	logS: -3.45342	SlogP: 4.7496	Reactive groups: 0

Topological Properties
Globularity: 0.136356	Sterimol/B1: 2.5211	Sterimol/B2: 3.17649	Sterimol/B3: 3.75156
Sterimol/B4: 10.9059	Sterimol/L: 13.9363

Surface and Volume Properties
Accessible surface: 590.494	Positive charged surface: 387.5	Negative charged surface: 202.993	Volume: 318.875
Hydrophobic surface: 549.757	Hydrophilic surface: 40.737

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

MMs03837100
PUBCHEM-ZINC06671816