MMsINC Database Search


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MMsINC code: MMs01021330

Type: Neutral
Formula: C₂₀H₂₃N₅O₂

SMILES:

O=C1N(N=Cn2c1ccc2)CC(=O)N1CCN(CC1)c1cc(ccc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.086 kcal/mol

Physical Properties
Molecular Weight: 365.437 g/mol	logS: -3.12585	SlogP: 1.70094	Reactive groups: 0

Topological Properties
Globularity: 0.039449	Sterimol/B1: 1.969	Sterimol/B2: 3.42927	Sterimol/B3: 3.8512
Sterimol/B4: 7.70906	Sterimol/L: 19.4924

Surface and Volume Properties
Accessible surface: 634.634	Positive charged surface: 415.406	Negative charged surface: 219.229	Volume: 353.875
Hydrophobic surface: 493.203	Hydrophilic surface: 141.431

Pharmacophoric Properties
Hydrogen bond donors: 0	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.