MMsINC Database Search


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MMsINC code: MMs02973731

Type: Neutral
Formula: C₂₂H₂₂N₂

SMILES:

n1c2c(n(Cc3c4c(ccc3)cccc4)c1CCCC)cccc2

InChI:

InChI=1/C22H22N2/c1-2-3-15-22-23-20-13-6-7-14-21(20)24(22)16-18-11-8-10-17-9-4-5-12-19(17)18/h4-14H,2-3,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.676 kcal/mol

Physical Properties
Molecular Weight: 314.432 g/mol	logS: -6.56887	SlogP: 5.84677	Reactive groups: 0

Topological Properties
Globularity: 0.129473	Sterimol/B1: 2.48822	Sterimol/B2: 4.98527	Sterimol/B3: 5.7375
Sterimol/B4: 6.35941	Sterimol/L: 13.8635

Surface and Volume Properties
Accessible surface: 540.573	Positive charged surface: 322.697	Negative charged surface: 207.772	Volume: 329.25
Hydrophobic surface: 483.85	Hydrophilic surface: 56.723

Pharmacophoric Properties
Hydrogen bond donors: 0	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.