MMsINC Database Search


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MMsINC code: MMs01030235

Type: Neutral
Formula: C₂₅H₂₇N₅O

SMILES:

O=C(Nc1ccc(N(CC)CC)cc1C)c1cnn(c1-n1cccc1)-c1ccccc1

InChI:

InChI=1/C25H27N5O/c1-4-28(5-2)21-13-14-23(19(3)17-21)27-24(31)22-18-26-30(20-11-7-6-8-12-20)25(22)29-15-9-10-16-29/h6-18H,4-5H2,1-3H3,(H,27,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.965 kcal/mol

Physical Properties
Molecular Weight: 413.525 g/mol	logS: -4.72343	SlogP: 5.06992	Reactive groups: 0

Topological Properties
Globularity: 0.0471823	Sterimol/B1: 2.09412	Sterimol/B2: 3.78067	Sterimol/B3: 5.8314
Sterimol/B4: 7.16258	Sterimol/L: 19.8814

Surface and Volume Properties
Accessible surface: 716.784	Positive charged surface: 446.677	Negative charged surface: 270.108	Volume: 417.375
Hydrophobic surface: 600.386	Hydrophilic surface: 116.398

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.