MMsINC Database Search


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MMsINC code: MMs01809313

Type: Neutral
Formula: C₂₁H₂₆N₆O₃

SMILES:

O=C1N(CC(=O)N)C(=O)N(c2nc3n(c12)CCCN3c1ccc(cc1)CCCC)C

InChI:

InChI=1/C21H26N6O3/c1-3-4-6-14-7-9-15(10-8-14)25-11-5-12-26-17-18(23-20(25)26)24(2)21(30)27(19(17)29)13-16(22)28/h7-10H,3-6,11-13H2,1-2H3,(H2,22,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.6132 kcal/mol

Physical Properties
Molecular Weight: 410.478 g/mol	logS: -5.69009	SlogP: 2.53117	Reactive groups: 0

Topological Properties
Globularity: 0.0321387	Sterimol/B1: 2.3499	Sterimol/B2: 3.5892	Sterimol/B3: 4.52049
Sterimol/B4: 8.17308	Sterimol/L: 20.7277

Surface and Volume Properties
Accessible surface: 687.55	Positive charged surface: 499.064	Negative charged surface: 188.486	Volume: 387.125
Hydrophobic surface: 466.057	Hydrophilic surface: 221.493

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.