MMsINC Database Search


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MMsINC code: MMs02662523

Type: Neutral
Formula: C₂₁H₂₀N₂O

SMILES:

O=C(Nc1ccc(\N=C\c2c3c(ccc2)cccc3)cc1)CCC

InChI:

InChI=1/C21H20N2O/c1-2-6-21(24)23-19-13-11-18(12-14-19)22-15-17-9-5-8-16-7-3-4-10-20(16)17/h3-5,7-15H,2,6H2,1H3,(H,23,24)/b22-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0913 kcal/mol

Physical Properties
Molecular Weight: 316.404 g/mol	logS: -6.11394	SlogP: 5.329	Reactive groups: 0

Topological Properties
Globularity: 0.0246065	Sterimol/B1: 2.64596	Sterimol/B2: 3.96674	Sterimol/B3: 4.57636
Sterimol/B4: 5.17452	Sterimol/L: 19.6477

Surface and Volume Properties
Accessible surface: 613.346	Positive charged surface: 375.28	Negative charged surface: 227	Volume: 328.25
Hydrophobic surface: 532.729	Hydrophilic surface: 80.617

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.