MMsINC Database Search


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MMsINC code: MMs00271044

Type: Neutral
Formula: C₂₁H₂₂N₄O₃

SMILES:

O(CCC)c1nc2N(C)C(=O)N(C)C(=O)c2n1Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C21H22N4O3/c1-4-12-28-20-22-18-17(19(26)24(3)21(27)23(18)2)25(20)13-15-10-7-9-14-8-5-6-11-16(14)15/h5-11H,4,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6495 kcal/mol

Physical Properties
Molecular Weight: 378.432 g/mol	logS: -5.51521	SlogP: 3.7816	Reactive groups: 0

Topological Properties
Globularity: 0.10264	Sterimol/B1: 2.36156	Sterimol/B2: 3.87719	Sterimol/B3: 3.98788
Sterimol/B4: 10.3834	Sterimol/L: 14.3257

Surface and Volume Properties
Accessible surface: 613.915	Positive charged surface: 433.151	Negative charged surface: 172.063	Volume: 363.375
Hydrophobic surface: 497.929	Hydrophilic surface: 115.986

Pharmacophoric Properties
Hydrogen bond donors: 0	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.