MMsINC Database Search


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MMsINC code: MMs00529029

Type: Neutral
Formula: C₂₁H₂₅N₅O₃

SMILES:

O(CCC)c1ccc(N2C(=O)C(N3CCN(CC3)c3ncccn3)CC2=O)cc1

InChI:

InChI=1/C21H25N5O3/c1-2-14-29-17-6-4-16(5-7-17)26-19(27)15-18(20(26)28)24-10-12-25(13-11-24)21-22-8-3-9-23-21/h3-9,18H,2,10-15H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.613 kcal/mol

Physical Properties
Molecular Weight: 395.463 g/mol	logS: -3.75149	SlogP: 1.7195	Reactive groups: 0

Topological Properties
Globularity: 0.0505296	Sterimol/B1: 3.34615	Sterimol/B2: 3.69415	Sterimol/B3: 3.94428
Sterimol/B4: 8.48694	Sterimol/L: 20.1585

Surface and Volume Properties
Accessible surface: 683.506	Positive charged surface: 497.075	Negative charged surface: 186.431	Volume: 375.875
Hydrophobic surface: 557.848	Hydrophilic surface: 125.658

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.