MMsINC Database Search


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MMsINC code: MMs01854878

Type: Neutral
Formula: C₂₁H₂₇N₅O₂

SMILES:

O=C1N(CCC(C)C)C(=O)N(c2nc3n(c12)CCCN3c1cc(ccc1)C)C

InChI:

InChI=1/C21H27N5O2/c1-14(2)9-12-26-19(27)17-18(23(4)21(26)28)22-20-24(10-6-11-25(17)20)16-8-5-7-15(3)13-16/h5,7-8,13-14H,6,9-12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8309 kcal/mol

Physical Properties
Molecular Weight: 381.48 g/mol	logS: -5.42529	SlogP: 4.05782	Reactive groups: 0

Topological Properties
Globularity: 0.032385	Sterimol/B1: 1.98875	Sterimol/B2: 3.05054	Sterimol/B3: 3.70083
Sterimol/B4: 9.14305	Sterimol/L: 18.5194

Surface and Volume Properties
Accessible surface: 643.047	Positive charged surface: 461.999	Negative charged surface: 181.048	Volume: 371.75
Hydrophobic surface: 523.972	Hydrophilic surface: 119.075

Pharmacophoric Properties
Hydrogen bond donors: 0	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.