MMsINC Database Search


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MMsINC code: MMs02885271

Type: Neutral
Formula: C₂₂H₂₁N₅O

SMILES:

O=C(NCC=C)c1c2nc3c(nc2n(c1N)-c1cc(cc(c1)C)C)cccc3

InChI:

InChI=1/C22H21N5O/c1-4-9-24-22(28)18-19-21(26-17-8-6-5-7-16(17)25-19)27(20(18)23)15-11-13(2)10-14(3)12-15/h4-8,10-12H,1,9,23H2,2-3H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.655 kcal/mol

Physical Properties
Molecular Weight: 371.444 g/mol	logS: -5.99261	SlogP: 3.68854	Reactive groups: 0

Topological Properties
Globularity: 0.108365	Sterimol/B1: 2.46417	Sterimol/B2: 5.29105	Sterimol/B3: 6.08931
Sterimol/B4: 8.73613	Sterimol/L: 16.1567

Surface and Volume Properties
Accessible surface: 686.777	Positive charged surface: 414.359	Negative charged surface: 272.418	Volume: 365.375
Hydrophobic surface: 500.105	Hydrophilic surface: 186.672

Pharmacophoric Properties
Hydrogen bond donors: 2	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.