MMsINC Database Search


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MMsINC code: MMs03920624

Type: Neutral
Formula: C₂₃H₂₆N₂

SMILES:

n1c2c(cccc2)c(N2CCCCC2C)cc1-c1ccc(cc1)CC

InChI:

InChI=1/C23H26N2/c1-3-18-11-13-19(14-12-18)22-16-23(25-15-7-6-8-17(25)2)20-9-4-5-10-21(20)24-22/h4-5,9-14,16-17H,3,6-8,15H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.249 kcal/mol

Physical Properties
Molecular Weight: 330.475 g/mol	logS: -6.36651	SlogP: 5.84297	Reactive groups: 0

Topological Properties
Globularity: 0.0851191	Sterimol/B1: 3.63496	Sterimol/B2: 4.24246	Sterimol/B3: 4.85481
Sterimol/B4: 8.08636	Sterimol/L: 15.5609

Surface and Volume Properties
Accessible surface: 620.168	Positive charged surface: 400.879	Negative charged surface: 210.401	Volume: 351.125
Hydrophobic surface: 556.381	Hydrophilic surface: 63.787

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.