MMsINC Database Search


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MMsINC code: MMs01184292

Type: Neutral
Formula: C₂₀H₂₇N₃O

SMILES:

O=C(N(Cc1nccn1Cc1ccc(cc1)C)CC=C)CC(C)C

InChI:

InChI=1/C20H27N3O/c1-5-11-23(20(24)13-16(2)3)15-19-21-10-12-22(19)14-18-8-6-17(4)7-9-18/h5-10,12,16H,1,11,13-15H2,2-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2095 kcal/mol

Physical Properties
Molecular Weight: 325.456 g/mol	logS: -3.73269	SlogP: 4.33332	Reactive groups: 0

Topological Properties
Globularity: 0.0973586	Sterimol/B1: 2.67983	Sterimol/B2: 4.19301	Sterimol/B3: 5.28339
Sterimol/B4: 7.46778	Sterimol/L: 17.4319

Surface and Volume Properties
Accessible surface: 619.761	Positive charged surface: 414.143	Negative charged surface: 205.618	Volume: 350.5
Hydrophobic surface: 477.497	Hydrophilic surface: 142.264

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.