MMsINC Database Search


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MMsINC code: MMs01713938

Type: Neutral
Formula: C₂₀H₂₆N₄O₄

SMILES:

O=C1NC(=O)N(Cc2ccccc2)C(N)=C1N(C(=O)C1CCCC1)CCCO

InChI:

InChI=1/C20H26N4O4/c21-17-16(23(11-6-12-25)19(27)15-9-4-5-10-15)18(26)22-20(28)24(17)13-14-7-2-1-3-8-14/h1-3,7-8,15,25H,4-6,9-13,21H2,(H,22,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4761 kcal/mol

Physical Properties
Molecular Weight: 386.452 g/mol	logS: -3.59174	SlogP: 1.5338	Reactive groups: 0

Topological Properties
Globularity: 0.182954	Sterimol/B1: 3.39002	Sterimol/B2: 4.88166	Sterimol/B3: 5.75516
Sterimol/B4: 6.74773	Sterimol/L: 15.9788

Surface and Volume Properties
Accessible surface: 624.277	Positive charged surface: 429.995	Negative charged surface: 194.283	Volume: 365.75
Hydrophobic surface: 432.21	Hydrophilic surface: 192.067

Pharmacophoric Properties
Hydrogen bond donors: 3	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.