MMsINC Database Search


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MMsINC code: MMs03452016

Type: Neutral
Formula: C₂₀H₂₀N₂O

SMILES:

Oc1cc(NCc2ccccc2)cc(NCc2ccccc2)c1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6127 kcal/mol

Physical Properties
Molecular Weight: 304.393 g/mol	logS: -4.15165	SlogP: 5.1492	Reactive groups: 0

Topological Properties
Globularity: 0.054517	Sterimol/B1: 2.18829	Sterimol/B2: 3.61047	Sterimol/B3: 3.70145
Sterimol/B4: 7.94869	Sterimol/L: 18.4676

Surface and Volume Properties
Accessible surface: 605.081	Positive charged surface: 363.083	Negative charged surface: 241.998	Volume: 314.5
Hydrophobic surface: 516.506	Hydrophilic surface: 88.575

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.