MMsINC Database Search


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MMsINC code: MMs00907850

Type: Neutral
Formula: C₂₀H₂₇N₃O₂

SMILES:

O(CCCN(C(C)c1ncccc1)C(=O)Nc1cc(C)c(cc1)C)C

InChI:

InChI=1/C20H27N3O2/c1-15-9-10-18(14-16(15)2)22-20(24)23(12-7-13-25-4)17(3)19-8-5-6-11-21-19/h5-6,8-11,14,17H,7,12-13H2,1-4H3,(H,22,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2769 kcal/mol

Physical Properties
Molecular Weight: 341.455 g/mol	logS: -3.60434	SlogP: 4.42554	Reactive groups: 0

Topological Properties
Globularity: 0.0833878	Sterimol/B1: 4.2218	Sterimol/B2: 4.35336	Sterimol/B3: 4.43507
Sterimol/B4: 9.21517	Sterimol/L: 15.9057

Surface and Volume Properties
Accessible surface: 657.159	Positive charged surface: 459.398	Negative charged surface: 197.76	Volume: 353.375
Hydrophobic surface: 601.492	Hydrophilic surface: 55.667

Pharmacophoric Properties
Hydrogen bond donors: 1	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.