MMsINC Database Search


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MMsINC code: MMs01161415

Type: Neutral
Formula: C₂₁H₂₃N₅O

SMILES:

O=C(Nc1c2c(ccc1)cccc2)N1Cc2c(nc(nc2N(C)C)C)CC1

InChI:

InChI=1/C21H23N5O/c1-14-22-19-11-12-26(13-17(19)20(23-14)25(2)3)21(27)24-18-10-6-8-15-7-4-5-9-16(15)18/h4-10H,11-13H2,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.085 kcal/mol

Physical Properties
Molecular Weight: 361.449 g/mol	logS: -4.43859	SlogP: 3.86079	Reactive groups: 0

Topological Properties
Globularity: 0.0917218	Sterimol/B1: 2.48594	Sterimol/B2: 5.29522	Sterimol/B3: 5.40146
Sterimol/B4: 6.16475	Sterimol/L: 16.3558

Surface and Volume Properties
Accessible surface: 623.607	Positive charged surface: 436.526	Negative charged surface: 176.18	Volume: 354.25
Hydrophobic surface: 569.279	Hydrophilic surface: 54.328

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.