MMsINC Database Search


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MMsINC code: MMs01786562

Type: Neutral
Formula: C₂₁H₂₇N₃O₂

SMILES:

O=C1N(CC(=O)N2CCc3c([nH]c4c3cccc4)C12C)CCCCCC

InChI:

InChI=1/C21H27N3O2/c1-3-4-5-8-12-23-14-18(25)24-13-11-16-15-9-6-7-10-17(15)22-19(16)21(24,2)20(23)26/h6-7,9-10,22H,3-5,8,11-14H2,1-2H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.282 kcal/mol

Physical Properties
Molecular Weight: 353.466 g/mol	logS: -4.66898	SlogP: 3.50177	Reactive groups: 0

Topological Properties
Globularity: 0.112208	Sterimol/B1: 3.1155	Sterimol/B2: 4.47954	Sterimol/B3: 5.15791
Sterimol/B4: 7.66292	Sterimol/L: 16.0093

Surface and Volume Properties
Accessible surface: 633.894	Positive charged surface: 443.698	Negative charged surface: 183.675	Volume: 354.625
Hydrophobic surface: 526.31	Hydrophilic surface: 107.584

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.