MMsINC Database Search


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MMsINC code: MMs00414887

Type: Neutral
Formula: C₂₀H₂₆N₄O₂

SMILES:

O(C)c1ccc(cc1)CCNC(=O)C1CCN(CC1)c1nc(ccn1)C

InChI:

InChI=1/C20H26N4O2/c1-15-7-11-22-20(23-15)24-13-9-17(10-14-24)19(25)21-12-8-16-3-5-18(26-2)6-4-16/h3-7,11,17H,8-10,12-14H2,1-2H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9762 kcal/mol

Physical Properties
Molecular Weight: 354.454 g/mol	logS: -3.49146	SlogP: 2.36889	Reactive groups: 0

Topological Properties
Globularity: 0.0263439	Sterimol/B1: 2.15799	Sterimol/B2: 3.52044	Sterimol/B3: 3.56832
Sterimol/B4: 6.89482	Sterimol/L: 22.3637

Surface and Volume Properties
Accessible surface: 673.209	Positive charged surface: 511.724	Negative charged surface: 161.486	Volume: 358.25
Hydrophobic surface: 595.387	Hydrophilic surface: 77.822

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.