MMsINC Database Search


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MMsINC code: MMs00294488

Type: Neutral
Formula: C₂₁H₂₇N₃O₃

SMILES:

O(C)c1cc(ccc1OC)CNc1ccc(N2CCN(CC2)C(=O)C)cc1

InChI:

InChI=1/C21H27N3O3/c1-16(25)23-10-12-24(13-11-23)19-7-5-18(6-8-19)22-15-17-4-9-20(26-2)21(14-17)27-3/h4-9,14,22H,10-13,15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.37 kcal/mol

Physical Properties
Molecular Weight: 369.465 g/mol	logS: -3.20019	SlogP: 3.2508	Reactive groups: 0

Topological Properties
Globularity: 0.0387921	Sterimol/B1: 2.90176	Sterimol/B2: 3.42119	Sterimol/B3: 4.11042
Sterimol/B4: 6.60861	Sterimol/L: 21.8255

Surface and Volume Properties
Accessible surface: 673.75	Positive charged surface: 509.333	Negative charged surface: 164.417	Volume: 371
Hydrophobic surface: 585.664	Hydrophilic surface: 88.086

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: no related molecules available.