MMsINC Database Search


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MMsINC code: MMs00970008

Type: Neutral
Formula: C₂₁H₂₉N₃O₂

SMILES:

O=C1N(CCN1CC(=O)NCCC=1CCCCC=1)Cc1ccc(cc1)C

InChI:

InChI=1/C21H29N3O2/c1-17-7-9-19(10-8-17)15-23-13-14-24(21(23)26)16-20(25)22-12-11-18-5-3-2-4-6-18/h5,7-10H,2-4,6,11-16H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7843 kcal/mol

Physical Properties
Molecular Weight: 355.482 g/mol	logS: -3.92293	SlogP: 3.50572	Reactive groups: 0

Topological Properties
Globularity: 0.040237	Sterimol/B1: 2.89596	Sterimol/B2: 3.04946	Sterimol/B3: 4.7582
Sterimol/B4: 5.93086	Sterimol/L: 21.7328

Surface and Volume Properties
Accessible surface: 681.868	Positive charged surface: 503.587	Negative charged surface: 178.281	Volume: 370.125
Hydrophobic surface: 585.591	Hydrophilic surface: 96.277

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.