MMsINC Database Search


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MMsINC code: MMs00463396

Type: Neutral
Formula: C₂₁H₂₇N₃O₂

SMILES:

O=C1N(CC(=O)N2C1Cc1c([nH]c3c1cccc3)C2(C)C)CCCCC

InChI:

InChI=1/C21H27N3O2/c1-4-5-8-11-23-13-18(25)24-17(20(23)26)12-15-14-9-6-7-10-16(14)22-19(15)21(24,2)3/h6-7,9-10,17,22H,4-5,8,11-13H2,1-3H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.741 kcal/mol

Physical Properties
Molecular Weight: 353.466 g/mol	logS: -4.48097	SlogP: 3.50017	Reactive groups: 0

Topological Properties
Globularity: 0.0509425	Sterimol/B1: 3.33855	Sterimol/B2: 4.47107	Sterimol/B3: 4.57845
Sterimol/B4: 6.02618	Sterimol/L: 19.3713

Surface and Volume Properties
Accessible surface: 616.972	Positive charged surface: 419.518	Negative charged surface: 191.222	Volume: 352.375
Hydrophobic surface: 495.991	Hydrophilic surface: 120.981

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.