MMsINC Database Search


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MMsINC code: MMs03166231

Type: Neutral
Formula: C₂₂H₂₃N₅O₂

SMILES:

O=C(N(CCc1ccccc1)CCC(=O)NCc1cccnc1)c1nccnc1

InChI:

InChI=1/C22H23N5O2/c28-21(26-16-19-7-4-10-23-15-19)9-14-27(13-8-18-5-2-1-3-6-18)22(29)20-17-24-11-12-25-20/h1-7,10-12,15,17H,8-9,13-14,16H2,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.953 kcal/mol

Physical Properties
Molecular Weight: 389.459 g/mol	logS: -1.45528	SlogP: 2.52937	Reactive groups: 0

Topological Properties
Globularity: 0.0456617	Sterimol/B1: 2.94941	Sterimol/B2: 2.98684	Sterimol/B3: 4.19
Sterimol/B4: 9.71817	Sterimol/L: 18.8994

Surface and Volume Properties
Accessible surface: 690.724	Positive charged surface: 485.406	Negative charged surface: 205.318	Volume: 380.5
Hydrophobic surface: 580.83	Hydrophilic surface: 109.894

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.