MMsINC Database Search


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MMsINC code: MMs03228905

Type: Neutral
Formula: C₂₁H₂₂N₂

SMILES:

n1c2c(cccc2)c(c2c3c(n(c12)CCCCC)cccc3)C

InChI:

InChI=1/C21H22N2/c1-3-4-9-14-23-19-13-8-6-11-17(19)20-15(2)16-10-5-7-12-18(16)22-21(20)23/h5-8,10-13H,3-4,9,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8797 kcal/mol

Physical Properties
Molecular Weight: 302.421 g/mol	logS: -7.74697	SlogP: 6.10772	Reactive groups: 0

Topological Properties
Globularity: 0.0452906	Sterimol/B1: 2.52274	Sterimol/B2: 3.71914	Sterimol/B3: 4.85015
Sterimol/B4: 8.55204	Sterimol/L: 15.1896

Surface and Volume Properties
Accessible surface: 570.475	Positive charged surface: 358.68	Negative charged surface: 197.591	Volume: 319
Hydrophobic surface: 536.61	Hydrophilic surface: 33.865

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.