MMsINC Database Search


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MMsINC code: MMs01008969

Type: Neutral
Formula: C₂₁H₂₃N₅O₃

SMILES:

O=C1N(C=Cc2nc(ncc12)N1CCC(CC1)C(OCC)=O)Cc1cccnc1

InChI:

InChI=1/C21H23N5O3/c1-2-29-20(28)16-5-9-25(10-6-16)21-23-13-17-18(24-21)7-11-26(19(17)27)14-15-4-3-8-22-12-15/h3-4,7-8,11-13,16H,2,5-6,9-10,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6791 kcal/mol

Physical Properties
Molecular Weight: 393.447 g/mol	logS: -2.95892	SlogP: 2.5442	Reactive groups: 0

Topological Properties
Globularity: 0.0531993	Sterimol/B1: 2.26096	Sterimol/B2: 4.32833	Sterimol/B3: 4.58295
Sterimol/B4: 6.51253	Sterimol/L: 20.656

Surface and Volume Properties
Accessible surface: 677.386	Positive charged surface: 513.472	Negative charged surface: 163.913	Volume: 371.875
Hydrophobic surface: 532.879	Hydrophilic surface: 144.507

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.