MMsINC Database Search


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MMsINC code: MMs02995706

Type: Neutral
Formula: C₂₂H₂₅N₃

SMILES:

n1cc(cnc1Nc1ccc(cc1)CCCCCC)-c1ccccc1

InChI:

InChI=1/C22H25N3/c1-2-3-4-6-9-18-12-14-21(15-13-18)25-22-23-16-20(17-24-22)19-10-7-5-8-11-19/h5,7-8,10-17H,2-4,6,9H2,1H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.563 kcal/mol

Physical Properties
Molecular Weight: 331.463 g/mol	logS: -7.9862	SlogP: 6.00997	Reactive groups: 0

Topological Properties
Globularity: 0.02394	Sterimol/B1: 2.53829	Sterimol/B2: 2.83747	Sterimol/B3: 4.41867
Sterimol/B4: 8.18153	Sterimol/L: 20.9209

Surface and Volume Properties
Accessible surface: 667.945	Positive charged surface: 446.958	Negative charged surface: 208.509	Volume: 354.375
Hydrophobic surface: 592.88	Hydrophilic surface: 75.065

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.