MMsINC Database Search


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MMsINC code: MMs01174917

Type: Neutral
Formula: C₂₀H₂₆N₄O₂

SMILES:

O=C(N(CC(C)C)CCC(=O)Nc1cc(C)c(cc1)C)c1nccnc1

InChI:

InChI=1/C20H26N4O2/c1-14(2)13-24(20(26)18-12-21-8-9-22-18)10-7-19(25)23-17-6-5-15(3)16(4)11-17/h5-6,8-9,11-12,14H,7,10,13H2,1-4H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.794 kcal/mol

Physical Properties
Molecular Weight: 354.454 g/mol	logS: -2.6186	SlogP: 3.22044	Reactive groups: 0

Topological Properties
Globularity: 0.0534492	Sterimol/B1: 2.52672	Sterimol/B2: 3.92069	Sterimol/B3: 4.40133
Sterimol/B4: 8.16817	Sterimol/L: 16.9104

Surface and Volume Properties
Accessible surface: 644.258	Positive charged surface: 456.527	Negative charged surface: 187.731	Volume: 357.875
Hydrophobic surface: 531.516	Hydrophilic surface: 112.742

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.