MMsINC Database Search


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MMsINC code: MMs00834968

Type: Neutral
Formula: C₂₀H₂₆N₄O

SMILES:

O=C(Nc1ccc(cc1)C(C)(C)C)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C20H26N4O/c1-20(2,3)16-7-9-17(10-8-16)22-19(25)24-14-12-23(13-15-24)18-6-4-5-11-21-18/h4-11H,12-15H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.236 kcal/mol

Physical Properties
Molecular Weight: 338.455 g/mol	logS: -4.26549	SlogP: 3.7332	Reactive groups: 0

Topological Properties
Globularity: 0.0383853	Sterimol/B1: 2.38738	Sterimol/B2: 3.20089	Sterimol/B3: 4.62867
Sterimol/B4: 5.42537	Sterimol/L: 19.7537

Surface and Volume Properties
Accessible surface: 619.093	Positive charged surface: 446.475	Negative charged surface: 172.618	Volume: 346
Hydrophobic surface: 514.575	Hydrophilic surface: 104.518

Pharmacophoric Properties
Hydrogen bond donors: 1	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.