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MMsINC code: MMs01651420

Type: Neutral
Formula: C₂₃H₃₃N₃O₂

SMILES:

O(Cc1ccccc1)CC(O)CNCCN1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C23H33N3O2/c27-23(20-28-19-22-9-5-2-6-10-22)17-24-11-12-25-13-15-26(16-14-25)18-21-7-3-1-4-8-21/h1-10,23-24,27H,11-20H2/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.898 kcal/mol

Physical Properties
Molecular Weight: 383.536 g/mol	logS: -2.778	SlogP: 2.5043	Reactive groups: 0

Topological Properties
Globularity: 0.0279057	Sterimol/B1: 2.4745	Sterimol/B2: 3.30881	Sterimol/B3: 3.80083
Sterimol/B4: 8.01036	Sterimol/L: 23.4916

Surface and Volume Properties
Accessible surface: 758.576	Positive charged surface: 552.592	Negative charged surface: 205.984	Volume: 405.375
Hydrophobic surface: 682.378	Hydrophilic surface: 76.198

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01651421
ENAMINE-ZINC06051583