MMsINC Database Search


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MMsINC code: MMs03428625

Type: Neutral
Formula: C₂₃H₂₉N₅O

SMILES:

O=C(N1CCN(CC1)c1ncccc1NCC(C)(C)C)c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C23H29N5O/c1-23(2,3)16-25-19-9-6-10-24-21(19)27-11-13-28(14-12-27)22(29)20-15-17-7-4-5-8-18(17)26-20/h4-10,15,25-26H,11-14,16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.967 kcal/mol

Physical Properties
Molecular Weight: 391.519 g/mol	logS: -3.52053	SlogP: 3.9833	Reactive groups: 0

Topological Properties
Globularity: 0.100654	Sterimol/B1: 2.46482	Sterimol/B2: 3.62483	Sterimol/B3: 4.94622
Sterimol/B4: 9.11992	Sterimol/L: 18.5283

Surface and Volume Properties
Accessible surface: 692.2	Positive charged surface: 464.434	Negative charged surface: 221.873	Volume: 395.75
Hydrophobic surface: 572.365	Hydrophilic surface: 119.835

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.