MMsINC Database Search


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MMsINC code: MMs03064625

Type: Neutral
Formula: C₂₂H₂₀N₂

SMILES:

[nH]1c2c(CCNC2c2cc3c(cc2)cccc3)c2cc(ccc12)C

InChI:

InChI=1/C22H20N2/c1-14-6-9-20-19(12-14)18-10-11-23-21(22(18)24-20)17-8-7-15-4-2-3-5-16(15)13-17/h2-9,12-13,21,23-24H,10-11H2,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5258 kcal/mol

Physical Properties
Molecular Weight: 312.416 g/mol	logS: -5.87177	SlogP: 4.96009	Reactive groups: 0

Topological Properties
Globularity: 0.0893053	Sterimol/B1: 3.37759	Sterimol/B2: 3.74667	Sterimol/B3: 4.41671
Sterimol/B4: 7.53424	Sterimol/L: 16.6096

Surface and Volume Properties
Accessible surface: 577.763	Positive charged surface: 359.222	Negative charged surface: 202.43	Volume: 321.5
Hydrophobic surface: 540.088	Hydrophilic surface: 37.675

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs03064626
PUBCHEM-ZINC03737436