MMsINC Database Search


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MMsINC code: MMs00245115

Type: Neutral
Formula: C₂₀H₂₆N₄O

SMILES:

O=C(Nc1ccc(cc1)C(C)C)C1CCCN(C1)c1nc(ccn1)C

InChI:

InChI=1/C20H26N4O/c1-14(2)16-6-8-18(9-7-16)23-19(25)17-5-4-12-24(13-17)20-21-11-10-15(3)22-20/h6-11,14,17H,4-5,12-13H2,1-3H3,(H,23,25)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0632 kcal/mol

Physical Properties
Molecular Weight: 338.455 g/mol	logS: -4.93993	SlogP: 3.76352	Reactive groups: 0

Topological Properties
Globularity: 0.0324186	Sterimol/B1: 3.00978	Sterimol/B2: 3.54715	Sterimol/B3: 4.09315
Sterimol/B4: 7.00922	Sterimol/L: 19.1733

Surface and Volume Properties
Accessible surface: 644.099	Positive charged surface: 466.078	Negative charged surface: 178.02	Volume: 347.25
Hydrophobic surface: 541.834	Hydrophilic surface: 102.265

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.