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MMsINC code: MMs01671407

Type: Neutral
Formula: C₂₀H₂₆N₄O

SMILES:

O(C)c1ccc(N2CCN(CC2)C(NCCc2ccccc2)=N)cc1

InChI:

InChI=1/C20H26N4O/c1-25-19-9-7-18(8-10-19)23-13-15-24(16-14-23)20(21)22-12-11-17-5-3-2-4-6-17/h2-10H,11-16H2,1H3,(H2,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.897 kcal/mol

Physical Properties
Molecular Weight: 338.455 g/mol	logS: -3.44944	SlogP: 2.58424	Reactive groups: 0

Topological Properties
Globularity: 0.0547235	Sterimol/B1: 2.44817	Sterimol/B2: 2.55927	Sterimol/B3: 5.24496
Sterimol/B4: 5.58772	Sterimol/L: 21.7395

Surface and Volume Properties
Accessible surface: 638.351	Positive charged surface: 457.755	Negative charged surface: 180.596	Volume: 347.875
Hydrophobic surface: 544.581	Hydrophilic surface: 93.77

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.