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MMsINC code: MMs01441905

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O1CCN(CC1)c1ccc(NC(=O)CCn2c3c(cccc3)cc2)cc1

InChI:

InChI=1/C21H23N3O2/c25-21(10-12-24-11-9-17-3-1-2-4-20(17)24)22-18-5-7-19(8-6-18)23-13-15-26-16-14-23/h1-9,11H,10,12-16H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.157 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -3.66603	SlogP: 3.7731	Reactive groups: 0

Topological Properties
Globularity: 0.0293709	Sterimol/B1: 2.56158	Sterimol/B2: 3.13758	Sterimol/B3: 4.1951
Sterimol/B4: 5.80143	Sterimol/L: 20.156

Surface and Volume Properties
Accessible surface: 634.205	Positive charged surface: 424.348	Negative charged surface: 204.014	Volume: 349.5
Hydrophobic surface: 551.152	Hydrophilic surface: 83.053

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.