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MMsINC code: MMs03042536

Type: Neutral
Formula: C₂₁H₂₃N₃O

SMILES:

O(CC)c1ccccc1-c1[nH]c2c(cc(cc2)C#N)c1CCCCN

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0296 kcal/mol

Physical Properties
Molecular Weight: 333.435 g/mol	logS: -4.92841	SlogP: 4.38665	Reactive groups: 0

Topological Properties
Globularity: 0.375159	Sterimol/B1: 2.22137	Sterimol/B2: 2.25902	Sterimol/B3: 8.66856
Sterimol/B4: 10.1012	Sterimol/L: 14.8568

Surface and Volume Properties
Accessible surface: 632.818	Positive charged surface: 420.304	Negative charged surface: 208.236	Volume: 346.25
Hydrophobic surface: 440.105	Hydrophilic surface: 192.713

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03042537
PUBCHEM-ZINC03688160