MMsINC Database Search


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MMsINC code: MMs00250208

Type: Neutral
Formula: C₂₀H₂₃N₅O₂

SMILES:

O(C)c1ccc(NC(=O)N2CCN(CC2)c2nc3c(n2C)cccc3)cc1

InChI:

InChI=1/C20H23N5O2/c1-23-18-6-4-3-5-17(18)22-19(23)24-11-13-25(14-12-24)20(26)21-15-7-9-16(27-2)10-8-15/h3-10H,11-14H2,1-2H3,(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.251 kcal/mol

Physical Properties
Molecular Weight: 365.437 g/mol	logS: -4.15862	SlogP: 3.2952	Reactive groups: 0

Topological Properties
Globularity: 0.0440821	Sterimol/B1: 2.00866	Sterimol/B2: 3.31799	Sterimol/B3: 4.06469
Sterimol/B4: 6.98953	Sterimol/L: 21.4608

Surface and Volume Properties
Accessible surface: 645.282	Positive charged surface: 472.574	Negative charged surface: 172.708	Volume: 352.375
Hydrophobic surface: 572.189	Hydrophilic surface: 73.093

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.