MMsINC Database Search


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MMsINC code: MMs03407631

Type: Neutral
Formula: C₂₂H₂₈N₆O

SMILES:

O=C(N1CCN(N(C)c2ncccc2NC(C)C)CC1)c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C22H28N6O/c1-16(2)24-19-9-6-10-23-21(19)26(3)28-13-11-27(12-14-28)22(29)20-15-17-7-4-5-8-18(17)25-20/h4-10,15-16,24-25H,11-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=195.364 kcal/mol

Physical Properties
Molecular Weight: 392.507 g/mol	logS: -2.77836	SlogP: 3.1924	Reactive groups: 0

Topological Properties
Globularity: 0.0631484	Sterimol/B1: 2.26454	Sterimol/B2: 2.88218	Sterimol/B3: 5.42882
Sterimol/B4: 8.734	Sterimol/L: 18.4265

Surface and Volume Properties
Accessible surface: 677.296	Positive charged surface: 470.649	Negative charged surface: 201.555	Volume: 390.75
Hydrophobic surface: 580.758	Hydrophilic surface: 96.538

Pharmacophoric Properties
Hydrogen bond donors: 2	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.