MMsINC Database Search


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MMsINC code: MMs03463346

Type: Neutral
Formula: C₂₃H₂₇N₅O

SMILES:

O=C(N1CCN(CC1)c1ncccc1NC(C)C)c1cc([nH]c1)-c1ccccc1

InChI:

InChI=1/C23H27N5O/c1-17(2)26-20-9-6-10-24-22(20)27-11-13-28(14-12-27)23(29)19-15-21(25-16-19)18-7-4-3-5-8-18/h3-10,15-17,25-26H,11-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.859 kcal/mol

Physical Properties
Molecular Weight: 389.503 g/mol	logS: -3.63801	SlogP: 3.8594	Reactive groups: 0

Topological Properties
Globularity: 0.0939339	Sterimol/B1: 2.95059	Sterimol/B2: 4.04539	Sterimol/B3: 6.10973
Sterimol/B4: 6.78454	Sterimol/L: 18.1199

Surface and Volume Properties
Accessible surface: 690.943	Positive charged surface: 463.623	Negative charged surface: 227.321	Volume: 393.625
Hydrophobic surface: 546.683	Hydrophilic surface: 144.26

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.