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MMsINC code: MMs01131212

Type: Neutral
Formula: C₂₂H₂₉N₃O

SMILES:

O=C(N1CCN(CC1)Cc1ccccc1)CCNCCc1ccccc1

InChI:

InChI=1/C22H29N3O/c26-22(12-14-23-13-11-20-7-3-1-4-8-20)25-17-15-24(16-18-25)19-21-9-5-2-6-10-21/h1-10,23H,11-19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2646 kcal/mol

Physical Properties
Molecular Weight: 351.494 g/mol	logS: -2.94998	SlogP: 2.81957	Reactive groups: 0

Topological Properties
Globularity: 0.0347079	Sterimol/B1: 3.56293	Sterimol/B2: 3.91763	Sterimol/B3: 5.0366
Sterimol/B4: 5.14284	Sterimol/L: 22.0571

Surface and Volume Properties
Accessible surface: 690.227	Positive charged surface: 486.838	Negative charged surface: 203.39	Volume: 373
Hydrophobic surface: 633.821	Hydrophilic surface: 56.406

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

MMs01131213
COMGENEX-ZINC04345497