MMsINC Database Search


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MMsINC code: MMs03699635

Type: Neutral
Formula: C₂₁H₂₇N₅O

SMILES:

O=C(N(CCCN(C)c1ncccc1NCC)C)c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C21H27N5O/c1-4-22-18-11-7-12-23-20(18)25(2)13-8-14-26(3)21(27)19-15-16-9-5-6-10-17(16)24-19/h5-7,9-12,15,22,24H,4,8,13-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.244 kcal/mol

Physical Properties
Molecular Weight: 365.481 g/mol	logS: -2.96815	SlogP: 3.5932	Reactive groups: 0

Topological Properties
Globularity: 0.0486739	Sterimol/B1: 2.25934	Sterimol/B2: 3.26198	Sterimol/B3: 4.66918
Sterimol/B4: 8.81128	Sterimol/L: 20.0279

Surface and Volume Properties
Accessible surface: 685.156	Positive charged surface: 489.674	Negative charged surface: 190.061	Volume: 375.25
Hydrophobic surface: 603.842	Hydrophilic surface: 81.314

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.