MMsINC Database Search


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MMsINC code: MMs01691394

Type: Neutral
Formula: C₂₁H₂₈N₄O₅

SMILES:

O(CC)c1ccc(cc1OC)-c1nc2N(CCCC)C(=O)NC(=O)c2n1CCOC

InChI:

InChI=1/C21H28N4O5/c1-5-7-10-25-19-17(20(26)23-21(25)27)24(11-12-28-3)18(22-19)14-8-9-15(30-6-2)16(13-14)29-4/h8-9,13H,5-7,10-12H2,1-4H3,(H,23,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3059 kcal/mol

Physical Properties
Molecular Weight: 416.478 g/mol	logS: -5.09479	SlogP: 3.3401	Reactive groups: 0

Topological Properties
Globularity: 0.0936996	Sterimol/B1: 2.06213	Sterimol/B2: 4.10913	Sterimol/B3: 5.94648
Sterimol/B4: 10.0437	Sterimol/L: 17.2767

Surface and Volume Properties
Accessible surface: 729.57	Positive charged surface: 560.488	Negative charged surface: 169.082	Volume: 396
Hydrophobic surface: 540.374	Hydrophilic surface: 189.196

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.