MMsINC Database Search


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MMsINC code: MMs01755122

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O(C)c1cccc(-c2nc(N3CC(CCC3)C)c3c(n2)cccc3)c1O

InChI:

InChI=1/C21H23N3O2/c1-14-7-6-12-24(13-14)21-15-8-3-4-10-17(15)22-20(23-21)16-9-5-11-18(26-2)19(16)25/h3-5,8-11,14,25H,6-7,12-13H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.591 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -5.7031	SlogP: 4.2473	Reactive groups: 0

Topological Properties
Globularity: 0.0755124	Sterimol/B1: 2.42699	Sterimol/B2: 2.7486	Sterimol/B3: 6.07936
Sterimol/B4: 9.70706	Sterimol/L: 16.3416

Surface and Volume Properties
Accessible surface: 616.085	Positive charged surface: 434.375	Negative charged surface: 171.781	Volume: 343.5
Hydrophobic surface: 522.408	Hydrophilic surface: 93.677

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.