MMsINC Database Search


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MMsINC code: MMs00245822

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O=C1NC(=Nc2c1cccc2)CN(C(=O)CCC)CCc1ccccc1

InChI:

InChI=1/C21H23N3O2/c1-2-8-20(25)24(14-13-16-9-4-3-5-10-16)15-19-22-18-12-7-6-11-17(18)21(26)23-19/h3-7,9-12H,2,8,13-15H2,1H3,(H,22,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3591 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -4.81175	SlogP: 3.33137	Reactive groups: 0

Topological Properties
Globularity: 0.1711	Sterimol/B1: 2.32101	Sterimol/B2: 4.43481	Sterimol/B3: 4.80254
Sterimol/B4: 10.3235	Sterimol/L: 15.336

Surface and Volume Properties
Accessible surface: 647.635	Positive charged surface: 399.223	Negative charged surface: 248.413	Volume: 351.875
Hydrophobic surface: 523.999	Hydrophilic surface: 123.636

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.