MMsINC Database Search


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MMsINC code: MMs01203144

Type: Neutral
Formula: C₂₁H₂₅N₇O₂

SMILES:

O=C1NCCN1CCN(C(=O)c1n(nc(c1)C)C)Cc1n(ncc1)-c1ccccc1

InChI:

InChI=1/C21H25N7O2/c1-16-14-19(25(2)24-16)20(29)27(13-12-26-11-10-22-21(26)30)15-18-8-9-23-28(18)17-6-4-3-5-7-17/h3-9,14H,10-13,15H2,1-2H3,(H,22,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.413 kcal/mol

Physical Properties
Molecular Weight: 407.478 g/mol	logS: -2.35275	SlogP: 2.20742	Reactive groups: 0

Topological Properties
Globularity: 0.205693	Sterimol/B1: 3.68557	Sterimol/B2: 4.28149	Sterimol/B3: 5.80604
Sterimol/B4: 8.44339	Sterimol/L: 15.9329

Surface and Volume Properties
Accessible surface: 643.453	Positive charged surface: 446.051	Negative charged surface: 197.402	Volume: 384.375
Hydrophobic surface: 531.887	Hydrophilic surface: 111.566

Pharmacophoric Properties
Hydrogen bond donors: 1	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.