MMsINC Database Search


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MMsINC code: MMs01185024

Type: Neutral
Formula: C₂₀H₃₀N₄O₂

SMILES:

O(CCN(Cc1nccn1Cc1cc(ccc1)C)C(=O)NC(C)(C)C)C

InChI:

InChI=1/C20H30N4O2/c1-16-7-6-8-17(13-16)14-23-10-9-21-18(23)15-24(11-12-26-5)19(25)22-20(2,3)4/h6-10,13H,11-12,14-15H2,1-5H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6277 kcal/mol

Physical Properties
Molecular Weight: 358.486 g/mol	logS: -2.96238	SlogP: 3.72912	Reactive groups: 0

Topological Properties
Globularity: 0.339896	Sterimol/B1: 2.46497	Sterimol/B2: 3.51492	Sterimol/B3: 7.6328
Sterimol/B4: 9.13807	Sterimol/L: 14.4312

Surface and Volume Properties
Accessible surface: 651.88	Positive charged surface: 485.444	Negative charged surface: 166.436	Volume: 375.75
Hydrophobic surface: 563.039	Hydrophilic surface: 88.841

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.