MMsINC Database Search


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MMsINC code: MMs00075411

Type: Neutral
Formula: C₂₁H₂₁N₃O₂

SMILES:

O=C1N(c2c(cccc2)C1CC1=Nc2c(cccc2)C(=O)N1C)CCC

InChI:

InChI=1/C21H21N3O2/c1-3-12-24-18-11-7-5-8-14(18)16(21(24)26)13-19-22-17-10-6-4-9-15(17)20(25)23(19)2/h4-11,16H,3,12-13H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1159 kcal/mol

Physical Properties
Molecular Weight: 347.418 g/mol	logS: -4.44523	SlogP: 3.7327	Reactive groups: 0

Topological Properties
Globularity: 0.154628	Sterimol/B1: 2.29443	Sterimol/B2: 3.18787	Sterimol/B3: 5.51021
Sterimol/B4: 9.12746	Sterimol/L: 15.4264

Surface and Volume Properties
Accessible surface: 598.408	Positive charged surface: 394.804	Negative charged surface: 203.604	Volume: 339
Hydrophobic surface: 512.798	Hydrophilic surface: 85.61

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.