MMsINC Database Search


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MMsINC code: MMs02302018

Type: Neutral
Formula: C₂₂H₃₂N₂

SMILES:

N(CC)(CC)c1ccc(cc1)CCc1ccc(N(CC)CC)cc1

InChI:

InChI=1/C22H32N2/c1-5-23(6-2)21-15-11-19(12-16-21)9-10-20-13-17-22(18-14-20)24(7-3)8-4/h11-18H,5-10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6521 kcal/mol

Physical Properties
Molecular Weight: 324.512 g/mol	logS: -5.03984	SlogP: 5.16414	Reactive groups: 0

Topological Properties
Globularity: 0.0253083	Sterimol/B1: 2.52221	Sterimol/B2: 2.53204	Sterimol/B3: 3.61591
Sterimol/B4: 6.6487	Sterimol/L: 18.5225

Surface and Volume Properties
Accessible surface: 653.897	Positive charged surface: 455.694	Negative charged surface: 198.203	Volume: 370.25
Hydrophobic surface: 536.276	Hydrophilic surface: 117.621

Pharmacophoric Properties
Hydrogen bond donors: 0	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.