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MMsINC code: MMs00849263

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O(C)c1cc(ccc1)C(=O)N1CCN(CC1)Cc1c2c([nH]c1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.022 kcal/mol

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

Topological Properties
Globularity: 0.0521755	Sterimol/B1: 2.58771	Sterimol/B2: 3.63008	Sterimol/B3: 3.63244
Sterimol/B4: 7.1229	Sterimol/L: 17.6143

Surface and Volume Properties
Accessible surface: 622.703	Positive charged surface: 428.605	Negative charged surface: 190.413	Volume: 344.5
Hydrophobic surface: 529.49	Hydrophilic surface: 93.213

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

MMs00849264
CHEMDIV-ZINC00300439