MMsINC Database Search


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MMsINC code: MMs02991735

Type: Neutral
Formula: C₂₁H₂₈N₂

SMILES:

N(=C\Nc1ccc(cc1)CCCC)/c1ccc(cc1)CCCC

InChI:

InChI=1/C21H28N2/c1-3-5-7-18-9-13-20(14-10-18)22-17-23-21-15-11-19(12-16-21)8-6-4-2/h9-17H,3-8H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.409 kcal/mol

Physical Properties
Molecular Weight: 308.469 g/mol	logS: -7.44104	SlogP: 6.14364	Reactive groups: 0

Topological Properties
Globularity: 0.0331829	Sterimol/B1: 2.5267	Sterimol/B2: 2.77486	Sterimol/B3: 4.65212
Sterimol/B4: 7.41704	Sterimol/L: 20.9003

Surface and Volume Properties
Accessible surface: 663.891	Positive charged surface: 469.897	Negative charged surface: 193.994	Volume: 347.5
Hydrophobic surface: 576.327	Hydrophilic surface: 87.564

Pharmacophoric Properties
Hydrogen bond donors: 1	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.