MMsINC Database Search


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MMsINC code: MMs01064842

Type: Neutral
Formula: C₁₉H₂₈N₆O₂

SMILES:

O(CCNC(=O)C1CCN(CC1)c1ncnc2n3CCCCCc3nc12)C

InChI:

InChI=1/C19H28N6O2/c1-27-12-8-20-19(26)14-6-10-24(11-7-14)17-16-18(22-13-21-17)25-9-4-2-3-5-15(25)23-16/h13-14H,2-12H2,1H3,(H,20,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.248 kcal/mol

Physical Properties
Molecular Weight: 372.473 g/mol	logS: -2.84969	SlogP: 1.79807	Reactive groups: 0

Topological Properties
Globularity: 0.0434158	Sterimol/B1: 2.52909	Sterimol/B2: 2.81396	Sterimol/B3: 5.16745
Sterimol/B4: 8.2965	Sterimol/L: 19.0431

Surface and Volume Properties
Accessible surface: 662.124	Positive charged surface: 572.593	Negative charged surface: 89.5306	Volume: 360.75
Hydrophobic surface: 536.057	Hydrophilic surface: 126.067

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.