MMsINC Database Search


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MMsINC code: MMs01942865

Type: Neutral
Formula: C₂₀H₂₃N₃O₂

SMILES:

O=C1N(CCC1)CCCNC(=O)c1c2CCCc2nc2c1cccc2

InChI:

InChI=1/C20H23N3O2/c24-18-10-4-12-23(18)13-5-11-21-20(25)19-14-6-1-2-8-16(14)22-17-9-3-7-15(17)19/h1-2,6,8H,3-5,7,9-13H2,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3412 kcal/mol

Physical Properties
Molecular Weight: 337.423 g/mol	logS: -3.19402	SlogP: 2.46574	Reactive groups: 0

Topological Properties
Globularity: 0.0693732	Sterimol/B1: 2.43487	Sterimol/B2: 3.99715	Sterimol/B3: 4.02786
Sterimol/B4: 9.4723	Sterimol/L: 16.3421

Surface and Volume Properties
Accessible surface: 626.841	Positive charged surface: 427.685	Negative charged surface: 194.189	Volume: 335.375
Hydrophobic surface: 531.243	Hydrophilic surface: 95.598

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.