MMsINC Database Search


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MMsINC code: MMs00396219

Type: Neutral
Formula: C₂₁H₂₁N₃O

SMILES:

O=C(N1CCN(CC1)C)c1cc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C21H21N3O/c1-23-11-13-24(14-12-23)21(25)18-15-20(16-7-3-2-4-8-16)22-19-10-6-5-9-17(18)19/h2-10,15H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.729 kcal/mol

Physical Properties
Molecular Weight: 331.419 g/mol	logS: -4.45547	SlogP: 3.2894	Reactive groups: 0

Topological Properties
Globularity: 0.105621	Sterimol/B1: 2.12948	Sterimol/B2: 3.82989	Sterimol/B3: 5.66771
Sterimol/B4: 9.02521	Sterimol/L: 15.1665

Surface and Volume Properties
Accessible surface: 585.238	Positive charged surface: 388.434	Negative charged surface: 186.203	Volume: 332.5
Hydrophobic surface: 536.849	Hydrophilic surface: 48.389

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00396220
ASINEX-ZINC04892060