MMsINC Database Search


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MMsINC code: MMs00414796

Type: Neutral
Formula: C₂₀H₂₆N₄O₃

SMILES:

O(C)c1cc(ccc1OC)CCNC(=O)C1CCN(CC1)c1ncccn1

InChI:

InChI=1/C20H26N4O3/c1-26-17-5-4-15(14-18(17)27-2)6-11-21-19(25)16-7-12-24(13-8-16)20-22-9-3-10-23-20/h3-5,9-10,14,16H,6-8,11-13H2,1-2H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2383 kcal/mol

Physical Properties
Molecular Weight: 370.453 g/mol	logS: -3.22845	SlogP: 2.06907	Reactive groups: 0

Topological Properties
Globularity: 0.030269	Sterimol/B1: 2.15743	Sterimol/B2: 2.83177	Sterimol/B3: 4.13117
Sterimol/B4: 7.28453	Sterimol/L: 22.3019

Surface and Volume Properties
Accessible surface: 689.542	Positive charged surface: 562.587	Negative charged surface: 126.955	Volume: 362.875
Hydrophobic surface: 599.105	Hydrophilic surface: 90.437

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.