MMsINC Database Search


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MMsINC code: MMs01611121

Type: Neutral
Formula: C₂₁H₂₁N₃O₂

SMILES:

O=C(N1CCN(CC1)C(=O)Cc1c2c([nH]c1)cccc2)c1ccccc1

InChI:

InChI=1/C21H21N3O2/c25-20(14-17-15-22-19-9-5-4-8-18(17)19)23-10-12-24(13-11-23)21(26)16-6-2-1-3-7-16/h1-9,15,22H,10-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.636 kcal/mol

Physical Properties
Molecular Weight: 347.418 g/mol	logS: -3.75971	SlogP: 2.69497	Reactive groups: 0

Topological Properties
Globularity: 0.0924506	Sterimol/B1: 2.46827	Sterimol/B2: 4.01702	Sterimol/B3: 5.01958
Sterimol/B4: 6.56977	Sterimol/L: 17.893

Surface and Volume Properties
Accessible surface: 614.192	Positive charged surface: 383.18	Negative charged surface: 227.032	Volume: 339.875
Hydrophobic surface: 510.001	Hydrophilic surface: 104.191

Pharmacophoric Properties
Hydrogen bond donors: 1	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.