MMsINC Database Search


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MMsINC code: MMs01021980

Type: Neutral
Formula: C₂₁H₂₃N₃O₃

SMILES:

o1nc(c2cc(ccc12)C)CC(=O)N1CCN(CC1)c1ccccc1OC

InChI:

InChI=1/C21H23N3O3/c1-15-7-8-19-16(13-15)17(22-27-19)14-21(25)24-11-9-23(10-12-24)18-5-3-4-6-20(18)26-2/h3-8,13H,9-12,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.639 kcal/mol

Physical Properties
Molecular Weight: 365.433 g/mol	logS: -4.52733	SlogP: 3.03609	Reactive groups: 0

Topological Properties
Globularity: 0.04343	Sterimol/B1: 2.44328	Sterimol/B2: 3.24093	Sterimol/B3: 4.07181
Sterimol/B4: 7.85006	Sterimol/L: 17.9453

Surface and Volume Properties
Accessible surface: 645.536	Positive charged surface: 436.653	Negative charged surface: 204.944	Volume: 354.25
Hydrophobic surface: 578.597	Hydrophilic surface: 66.939

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.