MMsINC Database Search


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MMsINC code: MMs00964764

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O(CCNC(=O)c1cc(nc2c1cccc2)Nc1cc(cc(c1)C)C)C

InChI:

InChI=1/C21H23N3O2/c1-14-10-15(2)12-16(11-14)23-20-13-18(21(25)22-8-9-26-3)17-6-4-5-7-19(17)24-20/h4-7,10-13H,8-9H2,1-3H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0173 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -5.14161	SlogP: 3.97144	Reactive groups: 0

Topological Properties
Globularity: 0.0507104	Sterimol/B1: 2.26896	Sterimol/B2: 5.30023	Sterimol/B3: 6.41023
Sterimol/B4: 6.42848	Sterimol/L: 16.5154

Surface and Volume Properties
Accessible surface: 650.906	Positive charged surface: 441.633	Negative charged surface: 204.688	Volume: 351
Hydrophobic surface: 575.963	Hydrophilic surface: 74.943

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.