MMsINC Database Search


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MMsINC code: MMs01184470

Type: Neutral
Formula: C₂₀H₂₈N₄O

SMILES:

O=C(N(Cc1nccn1Cc1cc(ccc1)C)C1CC1)NC(C)(C)C

InChI:

InChI=1/C20H28N4O/c1-15-6-5-7-16(12-15)13-23-11-10-21-18(23)14-24(17-8-9-17)19(25)22-20(2,3)4/h5-7,10-12,17H,8-9,13-14H2,1-4H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3051 kcal/mol

Physical Properties
Molecular Weight: 340.471 g/mol	logS: -3.37212	SlogP: 4.24512	Reactive groups: 0

Topological Properties
Globularity: 0.134474	Sterimol/B1: 2.67293	Sterimol/B2: 5.59575	Sterimol/B3: 5.73519
Sterimol/B4: 6.08267	Sterimol/L: 15.762

Surface and Volume Properties
Accessible surface: 606.645	Positive charged surface: 417.956	Negative charged surface: 188.688	Volume: 356
Hydrophobic surface: 481.111	Hydrophilic surface: 125.534

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.