MMsINC Database Search


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MMsINC code: MMs02085876

Type: Neutral
Formula: C₂₀H₂₇N₃O₂

SMILES:

O(CC)c1ccc(cc1)C1N(CCn2c1ccc2)C(=O)NC(C)(C)C

InChI:

InChI=1/C20H27N3O2/c1-5-25-16-10-8-15(9-11-16)18-17-7-6-12-22(17)13-14-23(18)19(24)21-20(2,3)4/h6-12,18H,5,13-14H2,1-4H3,(H,21,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1227 kcal/mol

Physical Properties
Molecular Weight: 341.455 g/mol	logS: -3.03235	SlogP: 4.1618	Reactive groups: 0

Topological Properties
Globularity: 0.166906	Sterimol/B1: 2.89239	Sterimol/B2: 5.27001	Sterimol/B3: 5.87838
Sterimol/B4: 7.89318	Sterimol/L: 14.2033

Surface and Volume Properties
Accessible surface: 607.917	Positive charged surface: 436.524	Negative charged surface: 171.393	Volume: 348.625
Hydrophobic surface: 495.127	Hydrophilic surface: 112.79

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.