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MMsINC code: MMs03478591

Type: Neutral
Formula: C₂₁H₂₅N₃O

SMILES:

O(C)c1cc(NC2CCN(CC2)Cc2c3c([nH]c2)cccc3)ccc1

InChI:

InChI=1/C21H25N3O/c1-25-19-6-4-5-18(13-19)23-17-9-11-24(12-10-17)15-16-14-22-21-8-3-2-7-20(16)21/h2-8,13-14,17,22-23H,9-12,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3894 kcal/mol

Physical Properties
Molecular Weight: 335.451 g/mol	logS: -3.73979	SlogP: 4.5194	Reactive groups: 0

Topological Properties
Globularity: 0.0988143	Sterimol/B1: 3.23906	Sterimol/B2: 3.58588	Sterimol/B3: 5.3428
Sterimol/B4: 5.85867	Sterimol/L: 18.7701

Surface and Volume Properties
Accessible surface: 622.277	Positive charged surface: 441.166	Negative charged surface: 177.665	Volume: 344.875
Hydrophobic surface: 549.271	Hydrophilic surface: 73.006

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

MMs03478592
PUBCHEM-ZINC05986358