MMsINC Database Search


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MMsINC code: MMs03094716

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O1CCN(CC1)C(=O)CC(c1ccccc1)c1n2c(nc1)C(=CC=C2)C

InChI:

InChI=1/C21H23N3O2/c1-16-6-5-9-24-19(15-22-21(16)24)18(17-7-3-2-4-8-17)14-20(25)23-10-12-26-13-11-23/h2-9,15,18H,10-14H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8353 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -2.70306	SlogP: 3.1515	Reactive groups: 0

Topological Properties
Globularity: 0.143853	Sterimol/B1: 2.88663	Sterimol/B2: 3.45793	Sterimol/B3: 5.51757
Sterimol/B4: 8.91021	Sterimol/L: 16.2692

Surface and Volume Properties
Accessible surface: 612.611	Positive charged surface: 428.311	Negative charged surface: 184.3	Volume: 346.5
Hydrophobic surface: 567.369	Hydrophilic surface: 45.242

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.