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MMsINC code: MMs01162313

Type: Neutral
Formula: C₂₃H₃₃N₅O₂

SMILES:

O=C(N(CC(C)C)CCC(=O)N(Cc1ccccc1)CCN(C)C)c1nccnc1

InChI:

InChI=1/C23H33N5O2/c1-19(2)17-28(23(30)21-16-24-11-12-25-21)13-10-22(29)27(15-14-26(3)4)18-20-8-6-5-7-9-20/h5-9,11-12,16,19H,10,13-15,17-18H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.459 kcal/mol

Physical Properties
Molecular Weight: 411.55 g/mol	logS: -1.4067	SlogP: 2.8217	Reactive groups: 0

Topological Properties
Globularity: 0.191863	Sterimol/B1: 4.651	Sterimol/B2: 4.90314	Sterimol/B3: 5.04557
Sterimol/B4: 8.11673	Sterimol/L: 15.191

Surface and Volume Properties
Accessible surface: 702.695	Positive charged surface: 535.096	Negative charged surface: 167.598	Volume: 425.25
Hydrophobic surface: 601.657	Hydrophilic surface: 101.038

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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

MMs01162314
COMGENEX-ZINC04796933