MMsINC Database Search


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MMsINC code: MMs01754856

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O(C)c1cccc(-c2nc(N3CCC(CC3)C)c3c(n2)cccc3)c1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.83 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -6.01655	SlogP: 4.2473	Reactive groups: 0

Topological Properties
Globularity: 0.0448135	Sterimol/B1: 2.79156	Sterimol/B2: 3.6127	Sterimol/B3: 3.63562
Sterimol/B4: 9.82798	Sterimol/L: 17.4389

Surface and Volume Properties
Accessible surface: 608.909	Positive charged surface: 434.108	Negative charged surface: 165.718	Volume: 345.875
Hydrophobic surface: 513.565	Hydrophilic surface: 95.344

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.