MMsINC Database Search


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MMsINC code: MMs01893372

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O(C)c1ccc(N2CCN(CC2)CC(=O)c2c3c([nH]c2)cccc3)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.37 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -3.79855	SlogP: 3.1814	Reactive groups: 0

Topological Properties
Globularity: 0.0336515	Sterimol/B1: 2.41573	Sterimol/B2: 4.25224	Sterimol/B3: 4.74964
Sterimol/B4: 5.00602	Sterimol/L: 20.7668

Surface and Volume Properties
Accessible surface: 624.554	Positive charged surface: 422.981	Negative charged surface: 196.047	Volume: 344.125
Hydrophobic surface: 533.141	Hydrophilic surface: 91.413

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.