MMsINC Database Search


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MMsINC code: MMs01365750

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

Oc1ccc(N2CCN(CC2)C(=O)CCc2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C21H23N3O2/c25-18-8-6-17(7-9-18)23-11-13-24(14-12-23)21(26)10-5-16-15-22-20-4-2-1-3-19(16)20/h1-4,6-9,15,22,25H,5,10-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.958 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -3.16695	SlogP: 3.15487	Reactive groups: 0

Topological Properties
Globularity: 0.0716636	Sterimol/B1: 2.46202	Sterimol/B2: 4.28082	Sterimol/B3: 4.68928
Sterimol/B4: 6.40576	Sterimol/L: 19.3694

Surface and Volume Properties
Accessible surface: 626.835	Positive charged surface: 409.638	Negative charged surface: 212.478	Volume: 346.5
Hydrophobic surface: 487.146	Hydrophilic surface: 139.689

Pharmacophoric Properties
Hydrogen bond donors: 2	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.