MMsINC Database Search


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MMsINC code: MMs01006619

Type: Neutral
Formula: C₂₁H₂₃N₃O₃

SMILES:

O1N=C(CC1C(=O)N1CCN(CC1)c1ccccc1)c1ccccc1OC

InChI:

InChI=1/C21H23N3O3/c1-26-19-10-6-5-9-17(19)18-15-20(27-22-18)21(25)24-13-11-23(12-14-24)16-7-3-2-4-8-16/h2-10,20H,11-15H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=179.048 kcal/mol

Physical Properties
Molecular Weight: 365.433 g/mol	logS: -3.93565	SlogP: 2.537	Reactive groups: 0

Topological Properties
Globularity: 0.0515155	Sterimol/B1: 3.54604	Sterimol/B2: 4.13179	Sterimol/B3: 4.50106
Sterimol/B4: 6.19444	Sterimol/L: 17.6235

Surface and Volume Properties
Accessible surface: 627.301	Positive charged surface: 420.329	Negative charged surface: 206.972	Volume: 354.375
Hydrophobic surface: 538.417	Hydrophilic surface: 88.884

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.