MMsINC Database Search


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MMsINC code: MMs01155437

Type: Neutral
Formula: C₂₀H₂₅N₃O₂

SMILES:

O=C1NC(=NC2=C1CN(CC2)C(=O)CCCC)Cc1ccc(cc1)C

InChI:

InChI=1/C20H25N3O2/c1-3-4-5-19(24)23-11-10-17-16(13-23)20(25)22-18(21-17)12-15-8-6-14(2)7-9-15/h6-9H,3-5,10-13H2,1-2H3,(H,21,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9594 kcal/mol

Physical Properties
Molecular Weight: 339.439 g/mol	logS: -4.61519	SlogP: 2.74239	Reactive groups: 0

Topological Properties
Globularity: 0.0684596	Sterimol/B1: 2.815	Sterimol/B2: 3.86048	Sterimol/B3: 5.59683
Sterimol/B4: 6.32374	Sterimol/L: 19.111

Surface and Volume Properties
Accessible surface: 634.607	Positive charged surface: 456.863	Negative charged surface: 177.744	Volume: 342.625
Hydrophobic surface: 504.396	Hydrophilic surface: 130.211

Pharmacophoric Properties
Hydrogen bond donors: 1	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.