MMsINC Database Search


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MMsINC code: MMs01673042

Type: Neutral
Formula: C₂₁H₂₁N₃O₂

SMILES:

O=C1NC(=Nc2c1cccc2)CCC(=O)N1CCCc2cc(ccc12)C

InChI:

InChI=1/C21H21N3O2/c1-14-8-9-18-15(13-14)5-4-12-24(18)20(25)11-10-19-22-17-7-3-2-6-16(17)21(26)23-19/h2-3,6-9,13H,4-5,10-12H2,1H3,(H,22,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7334 kcal/mol

Physical Properties
Molecular Weight: 347.418 g/mol	logS: -4.70529	SlogP: 3.52799	Reactive groups: 0

Topological Properties
Globularity: 0.0132277	Sterimol/B1: 2.48421	Sterimol/B2: 3.42331	Sterimol/B3: 3.60216
Sterimol/B4: 6.16718	Sterimol/L: 19.084

Surface and Volume Properties
Accessible surface: 616.942	Positive charged surface: 403.017	Negative charged surface: 213.924	Volume: 338.125
Hydrophobic surface: 514.068	Hydrophilic surface: 102.874

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.