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MMsINC code: MMs03847016

Type: Neutral
Formula: C₂₁H₂₉N₃O₂

SMILES:

O(CC)c1cc(ccc1OCC)C(N1CCNCC1)Cc1ncccc1

InChI:

InChI=1/C21H29N3O2/c1-3-25-20-9-8-17(15-21(20)26-4-2)19(24-13-11-22-12-14-24)16-18-7-5-6-10-23-18/h5-10,15,19,22H,3-4,11-14,16H2,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.649 kcal/mol

Physical Properties
Molecular Weight: 355.482 g/mol	logS: -2.65144	SlogP: 3.16347	Reactive groups: 0

Topological Properties
Globularity: 0.24906	Sterimol/B1: 2.37473	Sterimol/B2: 3.69275	Sterimol/B3: 5.96656
Sterimol/B4: 10.4891	Sterimol/L: 14.5987

Surface and Volume Properties
Accessible surface: 650.643	Positive charged surface: 514.405	Negative charged surface: 136.238	Volume: 366.125
Hydrophobic surface: 553.049	Hydrophilic surface: 97.594

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs03847017
PUBCHEM-ZINC06712696