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MMsINC code: MMs01641280

Type: Neutral
Formula: C₂₃H₂₉N₃O₂

SMILES:

O=C(C(NC(=O)CN1CCN(CC1)Cc1ccccc1)Cc1ccccc1)C

InChI:

InChI=1/C23H29N3O2/c1-19(27)22(16-20-8-4-2-5-9-20)24-23(28)18-26-14-12-25(13-15-26)17-21-10-6-3-7-11-21/h2-11,22H,12-18H2,1H3,(H,24,28)/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.922 kcal/mol

Physical Properties
Molecular Weight: 379.504 g/mol	logS: -3.64371	SlogP: 2.38707	Reactive groups: 0

Topological Properties
Globularity: 0.0602163	Sterimol/B1: 2.3733	Sterimol/B2: 3.57619	Sterimol/B3: 4.22979
Sterimol/B4: 8.97861	Sterimol/L: 18.0383

Surface and Volume Properties
Accessible surface: 693.968	Positive charged surface: 463.294	Negative charged surface: 230.674	Volume: 392.75
Hydrophobic surface: 631.396	Hydrophilic surface: 62.572

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

MMs01641281
ENAMINE-ZINC05825377