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MMsINC code: MMs01206565

Type: Neutral
Formula: C₂₄H₃₃N₃O₂

SMILES:

O1CCN(CC1)CCNC(=O)c1n(c2c(CCCC2)c1C)Cc1ccccc1C

InChI:

InChI=1/C24H33N3O2/c1-18-7-3-4-8-20(18)17-27-22-10-6-5-9-21(22)19(2)23(27)24(28)25-11-12-26-13-15-29-16-14-26/h3-4,7-8H,5-6,9-17H2,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.853 kcal/mol

Physical Properties
Molecular Weight: 395.547 g/mol	logS: -3.70163	SlogP: 3.36038	Reactive groups: 0

Topological Properties
Globularity: 0.0901319	Sterimol/B1: 2.70379	Sterimol/B2: 2.80871	Sterimol/B3: 5.62345
Sterimol/B4: 9.3518	Sterimol/L: 17.6026

Surface and Volume Properties
Accessible surface: 677.969	Positive charged surface: 510.955	Negative charged surface: 167.015	Volume: 407.75
Hydrophobic surface: 619.39	Hydrophilic surface: 58.579

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

MMs01206566
COMGENEX-ZINC06774521