MMsINC Database Search


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MMsINC code: MMs01249555

Type: Neutral
Formula: C₂₁H₂₁N₅O₂

SMILES:

O(CCn1c2nc3c(nc2c(C(=O)NCc2ccccc2)c1N)cccc3)C

InChI:

InChI=1/C21H21N5O2/c1-28-12-11-26-19(22)17(21(27)23-13-14-7-3-2-4-8-14)18-20(26)25-16-10-6-5-9-15(16)24-18/h2-10H,11-13,22H2,1H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5569 kcal/mol

Physical Properties
Molecular Weight: 375.432 g/mol	logS: -4.63522	SlogP: 3.2759	Reactive groups: 0

Topological Properties
Globularity: 0.137556	Sterimol/B1: 2.2718	Sterimol/B2: 2.48749	Sterimol/B3: 6.54319
Sterimol/B4: 12.0225	Sterimol/L: 15.2095

Surface and Volume Properties
Accessible surface: 686.63	Positive charged surface: 451.758	Negative charged surface: 234.872	Volume: 364.375
Hydrophobic surface: 546.156	Hydrophilic surface: 140.474

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.