MMsINC Database Search


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MMsINC code: MMs01521804

Type: Neutral
Formula: C₂₀H₂₁N₅O₃

SMILES:

O(CC#N)c1ccc(cc1OC)\C=C\C(=O)N1CCN(CC1)c1ncccn1

InChI:

InChI=1/C20H21N5O3/c1-27-18-15-16(3-5-17(18)28-14-7-21)4-6-19(26)24-10-12-25(13-11-24)20-22-8-2-9-23-20/h2-6,8-9,15H,10-14H2,1H3/b6-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.895 kcal/mol

Physical Properties
Molecular Weight: 379.42 g/mol	logS: -3.78416	SlogP: 1.74958	Reactive groups: 0

Topological Properties
Globularity: 0.0257323	Sterimol/B1: 2.22427	Sterimol/B2: 2.34295	Sterimol/B3: 4.5812
Sterimol/B4: 8.58049	Sterimol/L: 20.6735

Surface and Volume Properties
Accessible surface: 684.305	Positive charged surface: 498.518	Negative charged surface: 185.787	Volume: 362.375
Hydrophobic surface: 504.879	Hydrophilic surface: 179.426

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.