MMsINC Database Search


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MMsINC code: MMs01865403

Type: Neutral
Formula: C₂₀H₂₄N₄O₄

SMILES:

O(C)c1cc2c3ncnc(N4CCC(CC4)C(OCC)=O)c3[nH]c2cc1OC

InChI:

InChI=1/C20H24N4O4/c1-4-28-20(25)12-5-7-24(8-6-12)19-18-17(21-11-22-19)13-9-15(26-2)16(27-3)10-14(13)23-18/h9-12,23H,4-8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.888 kcal/mol

Physical Properties
Molecular Weight: 384.436 g/mol	logS: -3.77679	SlogP: 2.9078	Reactive groups: 0

Topological Properties
Globularity: 0.0241294	Sterimol/B1: 2.49363	Sterimol/B2: 3.95054	Sterimol/B3: 4.20617
Sterimol/B4: 8.8718	Sterimol/L: 19.9425

Surface and Volume Properties
Accessible surface: 664.918	Positive charged surface: 529.277	Negative charged surface: 129.959	Volume: 358.5
Hydrophobic surface: 504.752	Hydrophilic surface: 160.166

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.