MMsINC Database Search


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MMsINC code: MMs01069709

Type: Neutral
Formula: C₂₀H₂₁N₅O₄

SMILES:

o1c2c(cccc2)c(NC(=O)COC)c1C(=O)N1CCN(CC1)c1ncccn1

InChI:

InChI=1/C20H21N5O4/c1-28-13-16(26)23-17-14-5-2-3-6-15(14)29-18(17)19(27)24-9-11-25(12-10-24)20-21-7-4-8-22-20/h2-8H,9-13H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.642 kcal/mol

Physical Properties
Molecular Weight: 395.419 g/mol	logS: -4.74319	SlogP: 1.7701	Reactive groups: 0

Topological Properties
Globularity: 0.0506987	Sterimol/B1: 2.34712	Sterimol/B2: 2.43764	Sterimol/B3: 5.28758
Sterimol/B4: 10.246	Sterimol/L: 19.0033

Surface and Volume Properties
Accessible surface: 667.564	Positive charged surface: 522.021	Negative charged surface: 140.927	Volume: 360.375
Hydrophobic surface: 561.197	Hydrophilic surface: 106.367

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.