MMsINC Database Search


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MMsINC code: MMs02797623

Type: Neutral
Formula: C₂₂H₂₁N₅O₃

SMILES:

O=C1N(N=C2N(c3c(N2C(C)C)cccc3)C1=O)CC(=O)N1CCc2c1cccc2

InChI:

InChI=1/C22H21N5O3/c1-14(2)26-17-9-5-6-10-18(17)27-21(30)20(29)25(23-22(26)27)13-19(28)24-12-11-15-7-3-4-8-16(15)24/h3-10,14H,11-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.547 kcal/mol

Physical Properties
Molecular Weight: 403.442 g/mol	logS: -4.93272	SlogP: 1.95047	Reactive groups: 0

Topological Properties
Globularity: 0.100453	Sterimol/B1: 2.56734	Sterimol/B2: 3.66942	Sterimol/B3: 5.57694
Sterimol/B4: 8.11184	Sterimol/L: 18.3309

Surface and Volume Properties
Accessible surface: 647.499	Positive charged surface: 388.589	Negative charged surface: 258.909	Volume: 373.75
Hydrophobic surface: 496.619	Hydrophilic surface: 150.88

Pharmacophoric Properties
Hydrogen bond donors: 0	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.