MMsINC Database Search


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MMsINC code: MMs03725166

Type: Neutral
Formula: C₂₂H₂₇N₅O

SMILES:

O=C(N1CCN(CC1)c1ncccc1NCC)c1[nH]c2c(cc(cc2)CC)c1

InChI:

InChI=1/C22H27N5O/c1-3-16-7-8-18-17(14-16)15-20(25-18)22(28)27-12-10-26(11-13-27)21-19(23-4-2)6-5-9-24-21/h5-9,14-15,23,25H,3-4,10-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.83 kcal/mol

Physical Properties
Molecular Weight: 377.492 g/mol	logS: -3.90436	SlogP: 3.51947	Reactive groups: 0

Topological Properties
Globularity: 0.0925991	Sterimol/B1: 3.05867	Sterimol/B2: 4.40266	Sterimol/B3: 5.97327
Sterimol/B4: 6.16232	Sterimol/L: 19.217

Surface and Volume Properties
Accessible surface: 685.024	Positive charged surface: 484.949	Negative charged surface: 194.403	Volume: 380.75
Hydrophobic surface: 565.177	Hydrophilic surface: 119.847

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.