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MMsINC code: MMs03165345

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O(C)c1ccc(cc1)C(=O)N1CCN(CC1)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C21H23N3O2/c1-26-18-8-6-16(7-9-18)21(25)24-12-10-23(11-13-24)15-17-14-22-20-5-3-2-4-19(17)20/h2-9,14,22H,10-13,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.332 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -3.57993	SlogP: 3.4009	Reactive groups: 0

Topological Properties
Globularity: 0.0846484	Sterimol/B1: 2.70791	Sterimol/B2: 3.75407	Sterimol/B3: 3.96343
Sterimol/B4: 7.37139	Sterimol/L: 17.8191

Surface and Volume Properties
Accessible surface: 619.53	Positive charged surface: 430.853	Negative charged surface: 185.046	Volume: 344.75
Hydrophobic surface: 527.362	Hydrophilic surface: 92.168

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

MMs03165346
PUBCHEM-ZINC04745950