MMsINC Database Search


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MMsINC code: MMs00515500

Type: Neutral
Formula: C₂₁H₂₁N₅O₃

SMILES:

o1nc(-c2nc3c(n2Cc2cc(OC)c(cc2)C)cccc3)c(n1)NC(=O)CC

InChI:

InChI=1/C21H21N5O3/c1-4-18(27)23-20-19(24-29-25-20)21-22-15-7-5-6-8-16(15)26(21)12-14-10-9-13(2)17(11-14)28-3/h5-11H,4,12H2,1-3H3,(H,23,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.535 kcal/mol

Physical Properties
Molecular Weight: 391.431 g/mol	logS: -5.69345	SlogP: 4.06652	Reactive groups: 0

Topological Properties
Globularity: 0.0974891	Sterimol/B1: 3.1825	Sterimol/B2: 4.80105	Sterimol/B3: 5.38969
Sterimol/B4: 8.61886	Sterimol/L: 16.4427

Surface and Volume Properties
Accessible surface: 642.709	Positive charged surface: 425.236	Negative charged surface: 217.473	Volume: 367.5
Hydrophobic surface: 499.471	Hydrophilic surface: 143.238

Pharmacophoric Properties
Hydrogen bond donors: 1	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.