MMsINC Database Search


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MMsINC code: MMs02292502

Type: Neutral
Formula: C₂₂H₂₄N₂

SMILES:

[nH]1c2c(cccc2)c(-c2c3c([nH]c2CCC)cccc3)c1CCC

InChI:

InChI=1/C22H24N2/c1-3-9-19-21(15-11-5-7-13-17(15)23-19)22-16-12-6-8-14-18(16)24-20(22)10-4-2/h5-8,11-14,23-24H,3-4,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3497 kcal/mol

Physical Properties
Molecular Weight: 316.448 g/mol	logS: -6.45182	SlogP: 6.22114	Reactive groups: 0

Topological Properties
Globularity: 0.534089	Sterimol/B1: 2.22419	Sterimol/B2: 2.3554	Sterimol/B3: 7.09587
Sterimol/B4: 7.8665	Sterimol/L: 12.5118

Surface and Volume Properties
Accessible surface: 599.127	Positive charged surface: 394.714	Negative charged surface: 203.225	Volume: 340.5
Hydrophobic surface: 508.343	Hydrophilic surface: 90.784

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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.