MMsINC Database Search


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MMsINC code: MMs00896414

Type: Neutral
Formula: C₂₀H₂₄N₄O₂

SMILES:

O=C1N=C2N(N(c3c2cccc3)CC(=O)N2CC(CC(C2)C)C)C(=C1)C

InChI:

InChI=1/C20H24N4O2/c1-13-8-14(2)11-22(10-13)19(26)12-23-17-7-5-4-6-16(17)20-21-18(25)9-15(3)24(20)23/h4-7,9,13-14H,8,10-12H2,1-3H3/t13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.445 kcal/mol

Physical Properties
Molecular Weight: 352.438 g/mol	logS: -3.81017	SlogP: 2.4187	Reactive groups: 0

Topological Properties
Globularity: 0.154266	Sterimol/B1: 3.29932	Sterimol/B2: 4.28719	Sterimol/B3: 5.3904
Sterimol/B4: 8.43098	Sterimol/L: 14.5534

Surface and Volume Properties
Accessible surface: 591.627	Positive charged surface: 373.36	Negative charged surface: 218.268	Volume: 344.625
Hydrophobic surface: 443.826	Hydrophilic surface: 147.801

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.