MMsINC Database Search


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MMsINC code: MMs01147319

Type: Neutral
Formula: C₂₁H₂₇N₅O

SMILES:

O=C(Nc1ccccc1)N1Cc2c(nc(nc2N2CCC(CC2)C)C)CC1

InChI:

InChI=1/C21H27N5O/c1-15-8-11-25(12-9-15)20-18-14-26(13-10-19(18)22-16(2)23-20)21(27)24-17-6-4-3-5-7-17/h3-7,15H,8-14H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6966 kcal/mol

Physical Properties
Molecular Weight: 365.481 g/mol	logS: -3.83008	SlogP: 3.87789	Reactive groups: 0

Topological Properties
Globularity: 0.0908156	Sterimol/B1: 2.49456	Sterimol/B2: 2.56991	Sterimol/B3: 5.20541
Sterimol/B4: 10.2536	Sterimol/L: 15.4401

Surface and Volume Properties
Accessible surface: 656.315	Positive charged surface: 475.017	Negative charged surface: 181.298	Volume: 366
Hydrophobic surface: 571.51	Hydrophilic surface: 84.805

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.