MMsINC Database Search


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MMsINC code: MMs01184168

Type: Neutral
Formula: C₂₀H₂₇N₃O₂

SMILES:

O(C)c1cc(ccc1)Cn1ccnc1CN(C(=O)C)C1CCCCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8942 kcal/mol

Physical Properties
Molecular Weight: 341.455 g/mol	logS: -3.05185	SlogP: 4.154	Reactive groups: 0

Topological Properties
Globularity: 0.245149	Sterimol/B1: 2.47946	Sterimol/B2: 4.21317	Sterimol/B3: 6.94826
Sterimol/B4: 7.16862	Sterimol/L: 14.0501

Surface and Volume Properties
Accessible surface: 601.714	Positive charged surface: 443.776	Negative charged surface: 157.939	Volume: 351.375
Hydrophobic surface: 538.792	Hydrophilic surface: 62.922

Pharmacophoric Properties
Hydrogen bond donors: 0	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.