MMsINC Database Search


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MMsINC code: MMs01030674

Type: Neutral
Formula: C₂₀H₂₄N₄O₃

SMILES:

O(C)c1ccc(cc1)CNC(=O)CCc1nc2cccnc2n1CCOC

InChI:

InChI=1/C20H24N4O3/c1-26-13-12-24-18(23-17-4-3-11-21-20(17)24)9-10-19(25)22-14-15-5-7-16(27-2)8-6-15/h3-8,11H,9-10,12-14H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0254 kcal/mol

Physical Properties
Molecular Weight: 368.437 g/mol	logS: -3.55977	SlogP: 2.86807	Reactive groups: 0

Topological Properties
Globularity: 0.0722219	Sterimol/B1: 2.42051	Sterimol/B2: 4.17563	Sterimol/B3: 4.29391
Sterimol/B4: 10.1594	Sterimol/L: 19.3547

Surface and Volume Properties
Accessible surface: 690.307	Positive charged surface: 525.531	Negative charged surface: 164.776	Volume: 361.625
Hydrophobic surface: 588.064	Hydrophilic surface: 102.243

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.