MMsINC Database Search


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MMsINC code: MMs01163950

Type: Neutral
Formula: C₂₁H₂₇N₅O

SMILES:

O=C(Nc1ccc(cc1)CC)N1Cc2c(nc(nc2N2CCCC2)C)CC1

InChI:

InChI=1/C21H27N5O/c1-3-16-6-8-17(9-7-16)24-21(27)26-13-10-19-18(14-26)20(23-15(2)22-19)25-11-4-5-12-25/h6-9H,3-5,10-14H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7429 kcal/mol

Physical Properties
Molecular Weight: 365.481 g/mol	logS: -4.10223	SlogP: 3.80416	Reactive groups: 0

Topological Properties
Globularity: 0.0503829	Sterimol/B1: 3.68918	Sterimol/B2: 3.79379	Sterimol/B3: 4.3748
Sterimol/B4: 6.5039	Sterimol/L: 18.6962

Surface and Volume Properties
Accessible surface: 666.88	Positive charged surface: 494.402	Negative charged surface: 172.478	Volume: 367
Hydrophobic surface: 571.379	Hydrophilic surface: 95.501

Pharmacophoric Properties
Hydrogen bond donors: 1	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.