MMsINC Database Search


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MMsINC code: MMs00414921

Type: Neutral
Formula: C₂₀H₂₆N₄O₂

SMILES:

O(CC)c1ccccc1NC(=O)C1CCN(CC1)c1nc(cc(n1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4217 kcal/mol

Physical Properties
Molecular Weight: 354.454 g/mol	logS: -4.12655	SlogP: 3.34724	Reactive groups: 0

Topological Properties
Globularity: 0.0764703	Sterimol/B1: 2.05651	Sterimol/B2: 3.51385	Sterimol/B3: 5.65553
Sterimol/B4: 8.50113	Sterimol/L: 17.8389

Surface and Volume Properties
Accessible surface: 675.99	Positive charged surface: 488.162	Negative charged surface: 187.828	Volume: 355.25
Hydrophobic surface: 591.733	Hydrophilic surface: 84.257

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.