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MMsINC code: MMs00275607

Type: Neutral
Formula: C₂₁H₂₃N₃O

SMILES:

O=C(NCCCN(C)C)c1cc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C21H23N3O/c1-24(2)14-8-13-22-21(25)18-15-20(16-9-4-3-5-10-16)23-19-12-7-6-11-17(18)19/h3-7,9-12,15H,8,13-14H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7558 kcal/mol

Physical Properties
Molecular Weight: 333.435 g/mol	logS: -4.61439	SlogP: 3.5833	Reactive groups: 0

Topological Properties
Globularity: 0.01883	Sterimol/B1: 2.48391	Sterimol/B2: 3.87868	Sterimol/B3: 6.95571
Sterimol/B4: 7.20401	Sterimol/L: 16.724

Surface and Volume Properties
Accessible surface: 637.914	Positive charged surface: 430.316	Negative charged surface: 195.417	Volume: 343.5
Hydrophobic surface: 581.234	Hydrophilic surface: 56.68

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

MMs00275608
ASINEX-ZINC02596798