MMsINC Database Search


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MMsINC code: MMs00394285

Type: Neutral
Formula: C₂₀H₂₉N₃O₂

SMILES:

O(CC)c1cc2cc(C)c(nc2cc1)NCCNC(=O)C(CC)CC

InChI:

InChI=1/C20H29N3O2/c1-5-15(6-2)20(24)22-11-10-21-19-14(4)12-16-13-17(25-7-3)8-9-18(16)23-19/h8-9,12-13,15H,5-7,10-11H2,1-4H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5391 kcal/mol

Physical Properties
Molecular Weight: 343.471 g/mol	logS: -4.23311	SlogP: 3.90622	Reactive groups: 0

Topological Properties
Globularity: 0.0266076	Sterimol/B1: 2.42291	Sterimol/B2: 2.90472	Sterimol/B3: 5.4796
Sterimol/B4: 7.99177	Sterimol/L: 21.3272

Surface and Volume Properties
Accessible surface: 689.006	Positive charged surface: 482.369	Negative charged surface: 201.73	Volume: 360.125
Hydrophobic surface: 548.493	Hydrophilic surface: 140.513

Pharmacophoric Properties
Hydrogen bond donors: 2	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.