MMsINC Database Search


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MMsINC code: MMs01892274

Type: Neutral
Formula: C₂₂H₃₀N₄O

SMILES:

O(C)c1ccc(cc1)Cc1c(ncnc1N1CCCCC1)N1CCCCC1

InChI:

InChI=1/C22H30N4O/c1-27-19-10-8-18(9-11-19)16-20-21(25-12-4-2-5-13-25)23-17-24-22(20)26-14-6-3-7-15-26/h8-11,17H,2-7,12-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.904 kcal/mol

Physical Properties
Molecular Weight: 366.509 g/mol	logS: -4.12669	SlogP: 4.05657	Reactive groups: 0

Topological Properties
Globularity: 0.118102	Sterimol/B1: 2.53858	Sterimol/B2: 3.94529	Sterimol/B3: 4.20599
Sterimol/B4: 10.4827	Sterimol/L: 15.1795

Surface and Volume Properties
Accessible surface: 616.206	Positive charged surface: 506.706	Negative charged surface: 109.499	Volume: 378.125
Hydrophobic surface: 543.062	Hydrophilic surface: 73.144

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.