MMsINC Database Search


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MMsINC code: MMs03589280

Type: Neutral
Formula: C₂₀H₂₅N₃O₂

SMILES:

O=C1N(C)C(=O)NC(N2CCC(CC2)Cc2ccccc2)=C1CC=C

InChI:

InChI=1/C20H25N3O2/c1-3-7-17-18(21-20(25)22(2)19(17)24)23-12-10-16(11-13-23)14-15-8-5-4-6-9-15/h3-6,8-9,16H,1,7,10-14H2,2H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.3509 kcal/mol

Physical Properties
Molecular Weight: 339.439 g/mol	logS: -4.34588	SlogP: 2.91037	Reactive groups: 0

Topological Properties
Globularity: 0.114524	Sterimol/B1: 3.35455	Sterimol/B2: 3.59426	Sterimol/B3: 5.26376
Sterimol/B4: 7.58845	Sterimol/L: 16.6259

Surface and Volume Properties
Accessible surface: 595.862	Positive charged surface: 410.545	Negative charged surface: 185.317	Volume: 342.625
Hydrophobic surface: 458.157	Hydrophilic surface: 137.705

Pharmacophoric Properties
Hydrogen bond donors: 1	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.