MMsINC Database Search


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MMsINC code: MMs01167015

Type: Neutral
Formula: C₂₃H₂₉N₃O₂

SMILES:

O(CCNCC(=O)N(Cc1ccc(cc1)C)CCc1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C23H29N3O2/c1-18-7-9-19(10-8-18)17-26(23(27)16-24-12-14-28-2)13-11-20-15-25-22-6-4-3-5-21(20)22/h3-10,15,24-25H,11-14,16-17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1916 kcal/mol

Physical Properties
Molecular Weight: 379.504 g/mol	logS: -3.92779	SlogP: 3.54999	Reactive groups: 0

Topological Properties
Globularity: 0.0537616	Sterimol/B1: 2.17525	Sterimol/B2: 2.25994	Sterimol/B3: 4.65302
Sterimol/B4: 11.9391	Sterimol/L: 19.1277

Surface and Volume Properties
Accessible surface: 713.698	Positive charged surface: 491.486	Negative charged surface: 217.364	Volume: 396.875
Hydrophobic surface: 607.102	Hydrophilic surface: 106.596

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.